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

C16H23N3O3S — CID 73138552

IUPAC1-[4-(dimethylamino)phenyl]-3-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiourea
SMILESCOC1COC2C(NC(=S)Nc3ccc(N(C)C)cc3)COC12
InChIInChI=1S/C16H23N3O3S/c1-19(2)11-6-4-10(5-7-11)17-16(23)18-12-8-21-15-13(20-3)9-22-14(12)15/h4-7,12-15H,8-9H2,1-3H3,(H2,17,18,23)
InChIKeySMOXPXHBWVDBRQ-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.22
Rot. Bonds4

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

1-[4-(dimethylamino)phenyl]-3-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiourea (PubChem CID 73138552) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiourea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiourea
PubChem CID73138552
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name1-[4-(dimethylamino)phenyl]-3-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiourea
SMILESCOC1COC2C(NC(=S)Nc3ccc(N(C)C)cc3)COC12
InChIInChI=1S/C16H23N3O3S/c1-19(2)11-6-4-10(5-7-11)17-16(23)18-12-8-21-15-13(20-3)9-22-14(12)15/h4-7,12-15H,8-9H2,1-3H3,(H2,17,18,23)
InChIKeySMOXPXHBWVDBRQ-UHFFFAOYSA-N
XLogP1.22
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
methyl 3-[[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 11867367
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-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 73132959
1-[(3R,3aR,6R,6aR)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 163039885
[(3S,3aS,6S,6aS)-3-[(4-chlorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 162804182
[3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 74685812
methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 74685814
2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 11867360
[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 11867403
[(3S,3aS,6S,6aS)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 163117034
methyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 162807624

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiourea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiourea (CID 73138552) is 1-[4-(dimethylamino)phenyl]-3-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiourea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiourea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiourea is COC1COC2C(NC(=S)Nc3ccc(N(C)C)cc3)COC12.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiourea?
The InChIKey is SMOXPXHBWVDBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-19(2)11-6-4-10(5-7-11)17-16(23)18-12-8-21-15-13(20-3)9-22-14(12)15/h4-7,12-15H,8-9H2,1-3H3,(H2,17,18,23).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiourea?
1-[4-(dimethylamino)phenyl]-3-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiourea has a molecular weight of 337.45 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)thiourea is sourced from PubChem (CID 73138552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).