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

C23H25N5O4S2 — CID 73138668

IUPAC1-(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
SMILESCOc1cc(NC(=S)NC2COC3C(Nc4nccc(-c5cccs5)n4)COC23)cc(OC)c1
InChIInChI=1S/C23H25N5O4S2/c1-29-14-8-13(9-15(10-14)30-2)25-23(33)28-18-12-32-20-17(11-31-21(18)20)27-22-24-6-5-16(26-22)19-4-3-7-34-19/h3-10,17-18,20-21H,11-12H2,1-2H3,(H,24,26,27)(H2,25,28,33)
InChIKeyGRUMOCQBPZBIGX-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.16
Rot. Bonds7

About 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

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 (PubChem CID 73138668) has the molecular formula C23H25N5O4S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID73138668
Molecular FormulaC23H25N5O4S2
Molecular Weight499.62 g/mol
Exact Mass499.13
IUPAC Name1-(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
SMILESCOc1cc(NC(=S)NC2COC3C(Nc4nccc(-c5cccs5)n4)COC23)cc(OC)c1
InChIInChI=1S/C23H25N5O4S2/c1-29-14-8-13(9-15(10-14)30-2)25-23(33)28-18-12-32-20-17(11-31-21(18)20)27-22-24-6-5-16(26-22)19-4-3-7-34-19/h3-10,17-18,20-21H,11-12H2,1-2H3,(H,24,26,27)(H2,25,28,33)
InChIKeyGRUMOCQBPZBIGX-UHFFFAOYSA-N
XLogP3.16
TPSA98.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
CID 73148989
1-ethyl-3-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
CID 73148441
2-phenoxy-N-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73139998
1-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 73148446
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-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methanesulfonamide
CID 73139624
N-[(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]thiophene-2-carboxamide
CID 11912821
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
(3R,3aR,6S,6aS)-3-N-[[4-(dimethylamino)phenyl]methyl]-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 163180006
[(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
CID 162803732
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73139550
N-(4-methoxyphenyl)-4-thiophen-2-ylpyrimidin-2-amine
CID 14346981

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(NC(=S)NC2COC3C(Nc4nccc(-c5cccs5)n4)COC23)cc(OC)c1.
What is the InChIKey of 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?
The InChIKey is GRUMOCQBPZBIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S2/c1-29-14-8-13(9-15(10-14)30-2)25-23(33)28-18-12-32-20-17(11-31-21(18)20)27-22-24-6-5-16(26-22)19-4-3-7-34-19/h3-10,17-18,20-21H,11-12H2,1-2H3,(H,24,26,27)(H2,25,28,33).
What are the key properties of 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?
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 has a molecular weight of 499.62 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73138668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).