1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea

C17H18ClN3O2S — CID 7942864

IUPAC1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
SMILESC[C@@H](CCc1ccccc1)NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H18ClN3O2S/c1-12(7-8-13-5-3-2-4-6-13)19-17(24)20-16-11-14(21(22)23)9-10-15(16)18/h2-6,9-12H,7-8H2,1H3,(H2,19,20,24)/t12-/m0/s1
InChIKeyYPWPIDGOWODRBM-LBPRGKRZSA-N
MW363.87 g/mol
LogP4.56
Rot. Bonds6

About 1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea

1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea (PubChem CID 7942864) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
PubChem CID7942864
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
SMILESC[C@@H](CCc1ccccc1)NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H18ClN3O2S/c1-12(7-8-13-5-3-2-4-6-13)19-17(24)20-16-11-14(21(22)23)9-10-15(16)18/h2-6,9-12H,7-8H2,1H3,(H2,19,20,24)/t12-/m0/s1
InChIKeyYPWPIDGOWODRBM-LBPRGKRZSA-N
XLogP4.56
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 971078
1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea
CID 7943742
1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454898
1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9233103
1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea
CID 9283923
1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea
CID 8564132
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
1-(2-chloro-5-nitrophenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 7942423
1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 8668898
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea (CID 7942864) is 1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea is C[C@@H](CCc1ccccc1)NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea?
The InChIKey is YPWPIDGOWODRBM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-12(7-8-13-5-3-2-4-6-13)19-17(24)20-16-11-14(21(22)23)9-10-15(16)18/h2-6,9-12H,7-8H2,1H3,(H2,19,20,24)/t12-/m0/s1.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea?
1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea has a molecular weight of 363.87 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea is sourced from PubChem (CID 7942864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).