1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid

C14H24N2O3S — CID 115434461

IUPAC1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCC1CCCCS1)NCC1(C(=O)O)CCCC1
InChIInChI=1S/C14H24N2O3S/c17-12(18)14(6-2-3-7-14)10-16-13(19)15-9-11-5-1-4-8-20-11/h11H,1-10H2,(H,17,18)(H2,15,16,19)
InChIKeyKPMDWTUMLQOLSK-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.22
Rot. Bonds5

About 1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid

1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid (PubChem CID 115434461) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
PubChem CID115434461
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCC1CCCCS1)NCC1(C(=O)O)CCCC1
InChIInChI=1S/C14H24N2O3S/c17-12(18)14(6-2-3-7-14)10-16-13(19)15-9-11-5-1-4-8-20-11/h11H,1-10H2,(H,17,18)(H2,15,16,19)
InChIKeyKPMDWTUMLQOLSK-UHFFFAOYSA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81166798
1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 80612826
1-[(thiolan-3-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 107297586
1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309618
1-[(thiolane-2-carbonylamino)methyl]cycloheptane-1-carboxylic acid
CID 115443450
3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea
CID 117235091
1-[(cyclobutylmethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451238
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
1-[(oxan-4-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436924
4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 80609398
1-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 107419976

Frequently Asked Questions

What is the IUPAC name of 1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid (CID 115434461) is 1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid is O=C(NCC1CCCCS1)NCC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is KPMDWTUMLQOLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c17-12(18)14(6-2-3-7-14)10-16-13(19)15-9-11-5-1-4-8-20-11/h11H,1-10H2,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid?
1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 300.42 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 115434461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).