1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea

C18H21N3O2S — CID 9393747

IUPAC1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2ccc([C@H]3C[C@@H]3C)o2)cc1
InChIInChI=1S/C18H21N3O2S/c1-12-9-16(12)17-8-7-15(23-17)11-20-21-18(24)19-10-13-3-5-14(22-2)6-4-13/h3-8,11-12,16H,9-10H2,1-2H3,(H2,19,21,24)/b20-11-/t12-,16-/m0/s1
InChIKeyVRDXVZAAHRSHFL-SWZUNKELSA-N
MW343.45 g/mol
LogP3.41
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea

1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea (PubChem CID 9393747) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
PubChem CID9393747
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2ccc([C@H]3C[C@@H]3C)o2)cc1
InChIInChI=1S/C18H21N3O2S/c1-12-9-16(12)17-8-7-15(23-17)11-20-21-18(24)19-10-13-3-5-14(22-2)6-4-13/h3-8,11-12,16H,9-10H2,1-2H3,(H2,19,21,24)/b20-11-/t12-,16-/m0/s1
InChIKeyVRDXVZAAHRSHFL-SWZUNKELSA-N
XLogP3.41
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9392472
1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea
CID 9176344
1-ethyl-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9392217
1-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
CID 9392340
1-(furan-2-ylmethyl)-3-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9396679
1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 9176284
methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate
CID 11940944
1-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-propan-2-ylthiourea
CID 9392690
1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea
CID 919906
1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 9392607
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176381
2-(3,4-dimethylphenoxy)-N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]acetamide
CID 9393088

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea (CID 9393747) is 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea is COc1ccc(CNC(=S)N/N=C\c2ccc([C@H]3C[C@@H]3C)o2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea?
The InChIKey is VRDXVZAAHRSHFL-SWZUNKELSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12-9-16(12)17-8-7-15(23-17)11-20-21-18(24)19-10-13-3-5-14(22-2)6-4-13/h3-8,11-12,16H,9-10H2,1-2H3,(H2,19,21,24)/b20-11-/t12-,16-/m0/s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea has a molecular weight of 343.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 9393747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).