1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea

C16H22ClN5O2S2 — CID 11933374

IUPAC1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H22ClN5O2S2/c1-9-4-3-5-13(10(9)2)18-15(25)20-21-16(26)19-14-8-11(22(23)24)6-7-12(14)17/h6-10,13H,3-5H2,1-2H3,(H2,18,20,25)(H2,19,21,26)/t9-,10-,13+/m1/s1
InChIKeyLTIFSULNXIMTFE-BREBYQMCSA-N
MW415.97 g/mol
LogP3.74
Rot. Bonds3

About 1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea

1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea (PubChem CID 11933374) has the molecular formula C16H22ClN5O2S2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
PubChem CID11933374
Molecular FormulaC16H22ClN5O2S2
Molecular Weight415.97 g/mol
Exact Mass415.09
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H22ClN5O2S2/c1-9-4-3-5-13(10(9)2)18-15(25)20-21-16(26)19-14-8-11(22(23)24)6-7-12(14)17/h6-10,13H,3-5H2,1-2H3,(H2,18,20,25)(H2,19,21,26)/t9-,10-,13+/m1/s1
InChIKeyLTIFSULNXIMTFE-BREBYQMCSA-N
XLogP3.74
TPSA91.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.74
H-Bond Donors ≤ 54
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'}

Analyze 1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea
CID 11946097
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620245
3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea
CID 7942200
1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946281
1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946229
1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8657165
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea
CID 8786441
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654300
1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9121925
2-(2-chloro-4-nitrophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11907226

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea (CID 11933374) is 1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea?
The InChIKey is LTIFSULNXIMTFE-BREBYQMCSA-N. The full InChI is InChI=1S/C16H22ClN5O2S2/c1-9-4-3-5-13(10(9)2)18-15(25)20-21-16(26)19-14-8-11(22(23)24)6-7-12(14)17/h6-10,13H,3-5H2,1-2H3,(H2,18,20,25)(H2,19,21,26)/t9-,10-,13+/m1/s1.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea?
1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea has a molecular weight of 415.97 g/mol, XLogP of 3.74, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea is sourced from PubChem (CID 11933374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).