1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea

C21H27N5O2S — CID 74693852

IUPAC1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea
SMILESCC(C)(C)c1ccnc(NC2COC3C(NC(=S)Nc4ccccc4)COC23)n1
InChIInChI=1S/C21H27N5O2S/c1-21(2,3)16-9-10-22-19(26-16)24-14-11-27-18-15(12-28-17(14)18)25-20(29)23-13-7-5-4-6-8-13/h4-10,14-15,17-18H,11-12H2,1-3H3,(H,22,24,26)(H2,23,25,29)
InChIKeyNAIOECFSVCKYEC-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.71
Rot. Bonds4

About 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea

1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea (PubChem CID 74693852) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea
PubChem CID74693852
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea
SMILESCC(C)(C)c1ccnc(NC2COC3C(NC(=S)Nc4ccccc4)COC23)n1
InChIInChI=1S/C21H27N5O2S/c1-21(2,3)16-9-10-22-19(26-16)24-14-11-27-18-15(12-28-17(14)18)25-20(29)23-13-7-5-4-6-8-13/h4-10,14-15,17-18H,11-12H2,1-3H3,(H,22,24,26)(H2,23,25,29)
InChIKeyNAIOECFSVCKYEC-UHFFFAOYSA-N
XLogP2.71
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea
CID 73138674
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-naphthalen-1-ylurea
CID 11941645
1-[(3R,3aR,6S,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(3,5-dimethoxyphenyl)urea
CID 162967091
[(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 11913071
5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid
CID 11912940
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-cyclohexylurea
CID 11941640
N-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(dimethylamino)benzamide
CID 11911754
1-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea
CID 11911704
N-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1,3-benzodioxole-5-carboxamide
CID 11912929
1-(3,5-dimethoxyphenyl)-3-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea
CID 73138668
N-[(3S,3aS,6R,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2-dimethylpropanamide
CID 162810394
[(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate
CID 162894218

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea?
The IUPAC name of 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea (CID 74693852) is 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea?
The canonical SMILES for 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea is CC(C)(C)c1ccnc(NC2COC3C(NC(=S)Nc4ccccc4)COC23)n1.
What is the InChIKey of 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea?
The InChIKey is NAIOECFSVCKYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-21(2,3)16-9-10-22-19(26-16)24-14-11-27-18-15(12-28-17(14)18)25-20(29)23-13-7-5-4-6-8-13/h4-10,14-15,17-18H,11-12H2,1-3H3,(H,22,24,26)(H2,23,25,29).
What are the key properties of 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea?
1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea has a molecular weight of 413.55 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea is sourced from PubChem (CID 74693852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).