4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid

C18H20N2O3S — CID 122078651

IUPAC4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cccc(-c2cccs2)c1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H20N2O3S/c21-17(22)12-6-8-14(9-7-12)19-18(23)20-15-4-1-3-13(11-15)16-5-2-10-24-16/h1-5,10-12,14H,6-9H2,(H,21,22)(H2,19,20,23)
InChIKeyVKOLJBHPZGOORW-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.18
Rot. Bonds4

About 4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122078651) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122078651
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cccc(-c2cccs2)c1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H20N2O3S/c21-17(22)12-6-8-14(9-7-12)19-18(23)20-15-4-1-3-13(11-15)16-5-2-10-24-16/h1-5,10-12,14H,6-9H2,(H,21,22)(H2,19,20,23)
InChIKeyVKOLJBHPZGOORW-UHFFFAOYSA-N
XLogP4.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea
CID 95303669
4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122078754
4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183412
4-[(3-phenoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122084514
3-amino-N-(3-thiophen-2-ylphenyl)cyclopentane-1-carboxamide
CID 119708564
4-(thiophen-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 66355665
1-(4-aminocyclohexyl)-3-(3-phenylphenyl)urea
CID 167893023
cis-(1R,3S)-3-(phenylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106321479
N-[(2-hydroxycyclopentyl)methyl]-N'-(3-thiophen-2-ylphenyl)oxamide
CID 111490932
cis-(1R,3S)-3-[(3-carbamoylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320365
N'-(3-thiophen-2-ylphenyl)oxamide
CID 151856111

Frequently Asked Questions

What is the IUPAC name of 4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122078651) is 4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is O=C(Nc1cccc(-c2cccs2)c1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is VKOLJBHPZGOORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-17(22)12-6-8-14(9-7-12)19-18(23)20-15-4-1-3-13(11-15)16-5-2-10-24-16/h1-5,10-12,14H,6-9H2,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 344.44 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122078651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).