1-cyclohexyl-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea

C25H34N6O2S — CID 74699951

IUPAC1-cyclohexyl-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea
SMILESCN(C)c1ccc(-c2ccnc(NC3COC4C(NC(=S)NC5CCCCC5)COC34)n2)cc1
InChIInChI=1S/C25H34N6O2S/c1-31(2)18-10-8-16(9-11-18)19-12-13-26-24(28-19)29-20-14-32-23-21(15-33-22(20)23)30-25(34)27-17-6-4-3-5-7-17/h8-13,17,20-23H,3-7,14-15H2,1-2H3,(H,26,28,29)(H2,27,30,34)
InChIKeyHBASCOLXGMBHRJ-UHFFFAOYSA-N
MW482.65 g/mol
LogP2.95
Rot. Bonds6

About 1-cyclohexyl-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea

1-cyclohexyl-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea (PubChem CID 74699951) has the molecular formula C25H34N6O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is 1-cyclohexyl-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea
PubChem CID74699951
Molecular FormulaC25H34N6O2S
Molecular Weight482.65 g/mol
Exact Mass482.25
IUPAC Name1-cyclohexyl-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea
SMILESCN(C)c1ccc(-c2ccnc(NC3COC4C(NC(=S)NC5CCCCC5)COC34)n2)cc1
InChIInChI=1S/C25H34N6O2S/c1-31(2)18-10-8-16(9-11-18)19-12-13-26-24(28-19)29-20-14-32-23-21(15-33-22(20)23)30-25(34)27-17-6-4-3-5-7-17/h8-13,17,20-23H,3-7,14-15H2,1-2H3,(H,26,28,29)(H2,27,30,34)
InChIKeyHBASCOLXGMBHRJ-UHFFFAOYSA-N
XLogP2.95
TPSA83.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(3S,3aR,6S,6aR)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]sulfamoyl]phenyl]acetamide
CID 11912195
[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11911790
N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 11913348
1,4:3,6-Dianhydro-2,5-dideoxy-2-{[4-(3-fluorophenyl)-2-pyrimidinyl]amino}-5-[(methoxyacetyl)amino]-l-iditol
CID 11913351
1-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-ethylurea
CID 11913357
1-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-prop-2-enylurea
CID 11913358
1-[(3S,3aR,6S,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11939952
N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide
CID 11941304
1-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11941306
1-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(3-cyanophenyl)urea
CID 11941307
1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-benzylurea
CID 11941639
1-[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-ethylurea
CID 11942695

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea (CID 74699951) is 1-cyclohexyl-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea is CN(C)c1ccc(-c2ccnc(NC3COC4C(NC(=S)NC5CCCCC5)COC34)n2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea?
The InChIKey is HBASCOLXGMBHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2S/c1-31(2)18-10-8-16(9-11-18)19-12-13-26-24(28-19)29-20-14-32-23-21(15-33-22(20)23)30-25(34)27-17-6-4-3-5-7-17/h8-13,17,20-23H,3-7,14-15H2,1-2H3,(H,26,28,29)(H2,27,30,34).
What are the key properties of 1-cyclohexyl-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea?
1-cyclohexyl-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea has a molecular weight of 482.65 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea is sourced from PubChem (CID 74699951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).