1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea

C18H18N4O4S — CID 40655251

IUPAC1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C18H18N4O4S/c1-26-16-9-12(22(24)25)7-8-15(16)19-18(27)21-20-17(23)14-10-13(14)11-5-3-2-4-6-11/h2-9,13-14H,10H2,1H3,(H,20,23)(H2,19,21,27)/t13-,14+/m0/s1
InChIKeyPLTUVQIIVUQCPK-UONOGXRCSA-N
MW386.43 g/mol
LogP2.72
Rot. Bonds5

About 1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea

1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea (PubChem CID 40655251) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea
PubChem CID40655251
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C18H18N4O4S/c1-26-16-9-12(22(24)25)7-8-15(16)19-18(27)21-20-17(23)14-10-13(14)11-5-3-2-4-6-11/h2-9,13-14H,10H2,1H3,(H,20,23)(H2,19,21,27)/t13-,14+/m0/s1
InChIKeyPLTUVQIIVUQCPK-UONOGXRCSA-N
XLogP2.72
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

trans-(1R,2R)-N-(2-methoxy-4-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
CID 7409539
1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 3770997
N-[2-methoxy-4-[3-methoxy-4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 3698096
1-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]-3-(4-nitrophenyl)thiourea
CID 7304305
4-nitro-N'-[(1S,2R)-2-phenylcyclopropanecarbonyl]benzohydrazide
CID 6938443
1-(3-nitrophenyl)-3-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]urea
CID 27518401
3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide
CID 6578542
trans-(1S,2S)-N-(2-chloro-5-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
CID 903167
1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 3836810
2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2897203
trans-(1R,2R)-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2-phenylcyclopropane-1-carbohydrazide
CID 6557039
1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953674

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea (CID 40655251) is 1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea is COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea?
The InChIKey is PLTUVQIIVUQCPK-UONOGXRCSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-26-16-9-12(22(24)25)7-8-15(16)19-18(27)21-20-17(23)14-10-13(14)11-5-3-2-4-6-11/h2-9,13-14H,10H2,1H3,(H,20,23)(H2,19,21,27)/t13-,14+/m0/s1.
What are the key properties of 1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea?
1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea has a molecular weight of 386.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea is sourced from PubChem (CID 40655251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).