1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid

C15H20N2O3S — CID 115914169

IUPAC1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESCSCCCNC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C15H20N2O3S/c1-21-10-2-9-16-14(20)17-12-5-3-11(4-6-12)15(7-8-15)13(18)19/h3-6H,2,7-10H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyVIENCCHOASHTNN-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.68
Rot. Bonds7

About 1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid

1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 115914169) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID115914169
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESCSCCCNC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C15H20N2O3S/c1-21-10-2-9-16-14(20)17-12-5-3-11(4-6-12)15(7-8-15)13(18)19/h3-6H,2,7-10H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyVIENCCHOASHTNN-UHFFFAOYSA-N
XLogP2.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 106222794
1-[4-(ethylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557953
1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea
CID 63963555
1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112558536
1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 115913942
1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea
CID 43744307
1-[4-(pentanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557929
1-[4-(cyclopropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557949
1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557931
1-[4-(ethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557944
1-[4-[[2-(propylamino)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115913919
1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912872

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid (CID 115914169) is 1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid is CSCCCNC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VIENCCHOASHTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-21-10-2-9-16-14(20)17-12-5-3-11(4-6-12)15(7-8-15)13(18)19/h3-6H,2,7-10H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115914169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).