1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea

C19H27N5O3S — CID 11943679

IUPAC1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N5O3S/c1-11-4-3-5-15(12(11)2)21-19(28)23-22-18(25)13-6-9-16(20-14-7-8-14)17(10-13)24(26)27/h6,9-12,14-15,20H,3-5,7-8H2,1-2H3,(H,22,25)(H2,21,23,28)/t11-,12-,15-/m1/s1
InChIKeyKCYSJRAMRSYVMV-LALPHHSUSA-N
MW405.52 g/mol
LogP3.10
Rot. Bonds5

About 1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea

1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11943679) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11943679
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Name1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N5O3S/c1-11-4-3-5-15(12(11)2)21-19(28)23-22-18(25)13-6-9-16(20-14-7-8-14)17(10-13)24(26)27/h6,9-12,14-15,20H,3-5,7-8H2,1-2H3,(H,22,25)(H2,21,23,28)/t11-,12-,15-/m1/s1
InChIKeyKCYSJRAMRSYVMV-LALPHHSUSA-N
XLogP3.10
TPSA108.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.10
H-Bond Donors ≤ 54
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'}

Analyze 1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea with MolForge

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Related Compounds

1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea
CID 11946097
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 11911064
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946300
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946299
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946189
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946188
4-(cyclopropylamino)-N'-(4-ethoxybenzoyl)-3-nitrobenzohydrazide
CID 9160811
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (CID 11943679) is 1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea is C[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is KCYSJRAMRSYVMV-LALPHHSUSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-11-4-3-5-15(12(11)2)21-19(28)23-22-18(25)13-6-9-16(20-14-7-8-14)17(10-13)24(26)27/h6,9-12,14-15,20H,3-5,7-8H2,1-2H3,(H,22,25)(H2,21,23,28)/t11-,12-,15-/m1/s1.
What are the key properties of 1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 405.52 g/mol, XLogP of 3.10, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11943679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).