2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid

C16H16N2O2S — CID 19649080

IUPAC2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid
SMILESCc1cccc(NC(=S)Nc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C16H16N2O2S/c1-11-3-2-4-14(9-11)18-16(21)17-13-7-5-12(6-8-13)10-15(19)20/h2-9H,10H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyKXDWQAWAXODSHT-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.43
Rot. Bonds4

About 2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid

2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid (PubChem CID 19649080) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid
PubChem CID19649080
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid
SMILESCc1cccc(NC(=S)Nc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C16H16N2O2S/c1-11-3-2-4-14(9-11)18-16(21)17-13-7-5-12(6-8-13)10-15(19)20/h2-9H,10H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyKXDWQAWAXODSHT-UHFFFAOYSA-N
XLogP3.43
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
CID 26164526
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
2-phenyl-N-[3-(phenylcarbamothioylamino)phenyl]acetamide
CID 17235513
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
1-(3-methylphenyl)-3-pyridin-4-ylthiourea
CID 19655574
2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid
CID 108900747
2-[4-(aminomethyl)phenyl]-N-(3-methylphenyl)acetamide
CID 63590654
2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid
CID 124749051
N-[3-[(4-methylphenyl)carbamothioylamino]phenyl]acetamide
CID 19678459
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid (CID 19649080) is 2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid is Cc1cccc(NC(=S)Nc2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid?
The InChIKey is KXDWQAWAXODSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11-3-2-4-14(9-11)18-16(21)17-13-7-5-12(6-8-13)10-15(19)20/h2-9H,10H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid?
2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid has a molecular weight of 300.38 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid is sourced from PubChem (CID 19649080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).