4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid

C17H24N2O3S — CID 122016114

IUPAC4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid
SMILESCSCC1CCC(NC(=O)NCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C17H24N2O3S/c1-23-11-13-4-8-15(9-5-13)19-17(22)18-10-12-2-6-14(7-3-12)16(20)21/h2-3,6-7,13,15H,4-5,8-11H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyAICPCMHKGTZDBG-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.11
Rot. Bonds6

About 4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid

4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid (PubChem CID 122016114) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid
PubChem CID122016114
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid
SMILESCSCC1CCC(NC(=O)NCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C17H24N2O3S/c1-23-11-13-4-8-15(9-5-13)19-17(22)18-10-12-2-6-14(7-3-12)16(20)21/h2-3,6-7,13,15H,4-5,8-11H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyAICPCMHKGTZDBG-UHFFFAOYSA-N
XLogP3.11
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid
CID 122015845
4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid
CID 122015420
4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122006815
4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
CID 63996546
4-[(cyclooctylcarbamoylamino)methyl]-N,N-dimethylbenzamide
CID 86992768
4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122005360
1-[[4-(2-aminoethyl)phenyl]methyl]-3-cyclopropylurea
CID 55104129
4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 62215760
1-benzyl-3-(1-methylpiperidin-4-yl)urea
CID 11543306
4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid
CID 122002366
4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122009360
4-[[[(1R,2R)-2-methoxycyclopentyl]carbamoylamino]methyl]benzoic acid
CID 122016522

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid (CID 122016114) is 4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid is CSCC1CCC(NC(=O)NCc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is AICPCMHKGTZDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-23-11-13-4-8-15(9-5-13)19-17(22)18-10-12-2-6-14(7-3-12)16(20)21/h2-3,6-7,13,15H,4-5,8-11H2,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid?
4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 336.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122016114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).