2-[[2,2,2-trichloro-1-(cyclohexanecarbonylamino)ethyl]carbamothioylamino]benzoic acid

C17H20Cl3N3O3S — CID 10138942

IUPAC2-[[2,2,2-trichloro-1-(cyclohexanecarbonylamino)ethyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=S)NC(NC(=O)C1CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H20Cl3N3O3S/c18-17(19,20)15(22-13(24)10-6-2-1-3-7-10)23-16(27)21-12-9-5-4-8-11(12)14(25)26/h4-5,8-10,15H,1-3,6-7H2,(H,22,24)(H,25,26)(H2,21,23,27)
InChIKeyUQJBICFFVPDNBV-UHFFFAOYSA-N
MW452.79 g/mol
LogP4.06
Rot. Bonds5

About 2-[[2,2,2-trichloro-1-(cyclohexanecarbonylamino)ethyl]carbamothioylamino]benzoic acid

2-[[2,2,2-trichloro-1-(cyclohexanecarbonylamino)ethyl]carbamothioylamino]benzoic acid (PubChem CID 10138942) has the molecular formula C17H20Cl3N3O3S and a molecular weight of 452.79 g/mol. Its IUPAC name is 2-[[2,2,2-trichloro-1-(cyclohexanecarbonylamino)ethyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[[2,2,2-trichloro-1-(cyclohexanecarbonylamino)ethyl]carbamothioylamino]benzoic acid
PubChem CID10138942
Molecular FormulaC17H20Cl3N3O3S
Molecular Weight452.79 g/mol
Exact Mass451.03
IUPAC Name2-[[2,2,2-trichloro-1-(cyclohexanecarbonylamino)ethyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=S)NC(NC(=O)C1CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H20Cl3N3O3S/c18-17(19,20)15(22-13(24)10-6-2-1-3-7-10)23-16(27)21-12-9-5-4-8-11(12)14(25)26/h4-5,8-10,15H,1-3,6-7H2,(H,22,24)(H,25,26)(H2,21,23,27)
InChIKeyUQJBICFFVPDNBV-UHFFFAOYSA-N
XLogP4.06
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.79
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[2,2,2-trichloro-1-(cyclopropanecarbonylamino)ethyl]carbamothioylamino]benzoic acid
CID 10158513
2-(cycloheptanecarbonylamino)benzoic acid
CID 55091870
2-[[2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2830010
2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2829994
N-(2-carbamothioylphenyl)cyclopentanecarboxamide
CID 24703566
1-(cyclohexanecarbonylamino)-3-(2-ethylphenyl)thiourea
CID 8000921
2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829996
2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide
CID 3542788
(2R)-2-(cyclooctanecarbonylamino)-2-phenylacetic acid
CID 65018923
2-[(2-cycloheptylacetyl)amino]benzoic acid
CID 114457097
N-[2-(cyclopentanecarbonylamino)phenyl]cyclopentanecarboxamide
CID 837694
3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]cyclopropane-1-carboxamide
CID 45128928

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2,2-trichloro-1-(cyclohexanecarbonylamino)ethyl]carbamothioylamino]benzoic acid?
The IUPAC name of 2-[[2,2,2-trichloro-1-(cyclohexanecarbonylamino)ethyl]carbamothioylamino]benzoic acid (CID 10138942) is 2-[[2,2,2-trichloro-1-(cyclohexanecarbonylamino)ethyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[[2,2,2-trichloro-1-(cyclohexanecarbonylamino)ethyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[[2,2,2-trichloro-1-(cyclohexanecarbonylamino)ethyl]carbamothioylamino]benzoic acid is O=C(O)c1ccccc1NC(=S)NC(NC(=O)C1CCCCC1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-[[2,2,2-trichloro-1-(cyclohexanecarbonylamino)ethyl]carbamothioylamino]benzoic acid?
The InChIKey is UQJBICFFVPDNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl3N3O3S/c18-17(19,20)15(22-13(24)10-6-2-1-3-7-10)23-16(27)21-12-9-5-4-8-11(12)14(25)26/h4-5,8-10,15H,1-3,6-7H2,(H,22,24)(H,25,26)(H2,21,23,27).
What are the key properties of 2-[[2,2,2-trichloro-1-(cyclohexanecarbonylamino)ethyl]carbamothioylamino]benzoic acid?
2-[[2,2,2-trichloro-1-(cyclohexanecarbonylamino)ethyl]carbamothioylamino]benzoic acid has a molecular weight of 452.79 g/mol, XLogP of 4.06, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2,2-trichloro-1-(cyclohexanecarbonylamino)ethyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 10138942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).