1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea

C14H19N5O4S — CID 8657165

IUPAC1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O4S/c1-9-4-2-3-5-11(9)15-14(24)17-16-12-7-6-10(18(20)21)8-13(12)19(22)23/h6-9,11,16H,2-5H2,1H3,(H2,15,17,24)/t9-,11-/m1/s1
InChIKeyBOPJSUSRHONJDL-MWLCHTKSSA-N
MW353.40 g/mol
LogP2.87
Rot. Bonds5

About 1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea

1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea (PubChem CID 8657165) has the molecular formula C14H19N5O4S and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
PubChem CID8657165
Molecular FormulaC14H19N5O4S
Molecular Weight353.40 g/mol
Exact Mass353.12
IUPAC Name1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O4S/c1-9-4-2-3-5-11(9)15-14(24)17-16-12-7-6-10(18(20)21)8-13(12)19(22)23/h6-9,11,16H,2-5H2,1H3,(H2,15,17,24)/t9-,11-/m1/s1
InChIKeyBOPJSUSRHONJDL-MWLCHTKSSA-N
XLogP2.87
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea
CID 8668645
1-cyclohexyl-3-(2,4-dinitroanilino)thiourea
CID 8657125
1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620245
1-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9121925
1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
CID 11933374
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(4-nitrophenyl)ethylideneamino]thiourea
CID 9122115
methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate
CID 91678179
1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea
CID 3440829
1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941409
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9122037
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 9122175
2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid
CID 29036587

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea (CID 8657165) is 1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea is C[C@@H]1CCCC[C@H]1NC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is BOPJSUSRHONJDL-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H19N5O4S/c1-9-4-2-3-5-11(9)15-14(24)17-16-12-7-6-10(18(20)21)8-13(12)19(22)23/h6-9,11,16H,2-5H2,1H3,(H2,15,17,24)/t9-,11-/m1/s1.
What are the key properties of 1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 353.40 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8657165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).