1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea

C17H19N3OS — CID 9392472

IUPAC1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
SMILESC[C@H]1C[C@H]1c1ccc(/C=N\NC(=S)NCc2ccccc2)o1
InChIInChI=1S/C17H19N3OS/c1-12-9-15(12)16-8-7-14(21-16)11-19-20-17(22)18-10-13-5-3-2-4-6-13/h2-8,11-12,15H,9-10H2,1H3,(H2,18,20,22)/b19-11-/t12-,15+/m0/s1
InChIKeyINESTWLCPBBXRL-NPFDAYJDSA-N
MW313.43 g/mol
LogP3.40
Rot. Bonds5

About 1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea

1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea (PubChem CID 9392472) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
PubChem CID9392472
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
SMILESC[C@H]1C[C@H]1c1ccc(/C=N\NC(=S)NCc2ccccc2)o1
InChIInChI=1S/C17H19N3OS/c1-12-9-15(12)16-8-7-14(21-16)11-19-20-17(22)18-10-13-5-3-2-4-6-13/h2-8,11-12,15H,9-10H2,1H3,(H2,18,20,22)/b19-11-/t12-,15+/m0/s1
InChIKeyINESTWLCPBBXRL-NPFDAYJDSA-N
XLogP3.40
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9393747
1-ethyl-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9392217
1-(furan-2-ylmethyl)-3-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9396679
1-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
CID 9392340
1-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-propan-2-ylthiourea
CID 9392690
1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 9392607
1-benzyl-3-[(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea
CID 1209462
1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea
CID 6875381
methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate
CID 11940944
1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea
CID 5415725
N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-(phenoxymethyl)benzamide
CID 9391848
1-benzyl-3-(ethylideneamino)thiourea
CID 171138414

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea (CID 9392472) is 1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea is C[C@H]1C[C@H]1c1ccc(/C=N\NC(=S)NCc2ccccc2)o1.
What is the InChIKey of 1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea?
The InChIKey is INESTWLCPBBXRL-NPFDAYJDSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-12-9-15(12)16-8-7-14(21-16)11-19-20-17(22)18-10-13-5-3-2-4-6-13/h2-8,11-12,15H,9-10H2,1H3,(H2,18,20,22)/b19-11-/t12-,15+/m0/s1.
What are the key properties of 1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea?
1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea has a molecular weight of 313.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 9392472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).