1-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]-3-(4-nitrophenyl)thiourea

C18H18N4O3S — CID 7304305

IUPAC1-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]-3-(4-nitrophenyl)thiourea
SMILESCc1ccc([C@@H]2C[C@@H]2C(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N4O3S/c1-11-2-4-12(5-3-11)15-10-16(15)17(23)20-21-18(26)19-13-6-8-14(9-7-13)22(24)25/h2-9,15-16H,10H2,1H3,(H,20,23)(H2,19,21,26)/t15-,16-/m0/s1
InChIKeyKVBGNVKBNUYMPN-HOTGVXAUSA-N
MW370.43 g/mol
LogP3.02
Rot. Bonds4

About 1-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]-3-(4-nitrophenyl)thiourea

1-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]-3-(4-nitrophenyl)thiourea (PubChem CID 7304305) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]-3-(4-nitrophenyl)thiourea
PubChem CID7304305
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name1-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]-3-(4-nitrophenyl)thiourea
SMILESCc1ccc([C@@H]2C[C@@H]2C(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N4O3S/c1-11-2-4-12(5-3-11)15-10-16(15)17(23)20-21-18(26)19-13-6-8-14(9-7-13)22(24)25/h2-9,15-16H,10H2,1H3,(H,20,23)(H2,19,21,26)/t15-,16-/m0/s1
InChIKeyKVBGNVKBNUYMPN-HOTGVXAUSA-N
XLogP3.02
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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)-3-[[(1S,2S)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea
CID 999032
1-(3-methylphenyl)-3-[[(1S,2S)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea
CID 843482
1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea
CID 40655251
1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-(4-methoxyphenyl)thiourea
CID 998858
1-benzyl-3-[[(1R,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea
CID 843472
1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8616415
4-nitro-N'-[(1S,2R)-2-phenylcyclopropanecarbonyl]benzohydrazide
CID 6938443
trans-(1R,2R)-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2-phenylcyclopropane-1-carbohydrazide
CID 6557039
1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea
CID 3560397
tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate
CID 7987756
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(3-nitrophenyl)urea
CID 27521993

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]-3-(4-nitrophenyl)thiourea (CID 7304305) is 1-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]-3-(4-nitrophenyl)thiourea is Cc1ccc([C@@H]2C[C@@H]2C(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]-3-(4-nitrophenyl)thiourea?
The InChIKey is KVBGNVKBNUYMPN-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-11-2-4-12(5-3-11)15-10-16(15)17(23)20-21-18(26)19-13-6-8-14(9-7-13)22(24)25/h2-9,15-16H,10H2,1H3,(H,20,23)(H2,19,21,26)/t15-,16-/m0/s1.
What are the key properties of 1-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]-3-(4-nitrophenyl)thiourea?
1-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]-3-(4-nitrophenyl)thiourea has a molecular weight of 370.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 7304305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).