3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid

C10H10Cl2N2O2S — CID 2826683

IUPAC3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2N2O2S/c11-7-2-1-6(5-8(7)12)14-10(17)13-4-3-9(15)16/h1-2,5H,3-4H2,(H,15,16)(H2,13,14,17)
InChIKeyXAQLHUKSPBNFKP-UHFFFAOYSA-N
MW293.18 g/mol
LogP2.75
Rot. Bonds4

About 3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid

3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid (PubChem CID 2826683) has the molecular formula C10H10Cl2N2O2S and a molecular weight of 293.18 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid
PubChem CID2826683
Molecular FormulaC10H10Cl2N2O2S
Molecular Weight293.18 g/mol
Exact Mass291.98
IUPAC Name3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2N2O2S/c11-7-2-1-6(5-8(7)12)14-10(17)13-4-3-9(15)16/h1-2,5H,3-4H2,(H,15,16)(H2,13,14,17)
InChIKeyXAQLHUKSPBNFKP-UHFFFAOYSA-N
XLogP2.75
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.18
LogP ≤ 52.75
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

5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
3-[(4-ethylphenyl)carbamothioylamino]propanoic acid
CID 3008620
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea
CID 19649987
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea
CID 54758020
methyl 3-[(3,4-dichlorophenyl)carbamoylamino]propanoate
CID 3810392
1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea
CID 61127485
1-(4-bromo-3-chlorophenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599457
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea
CID 17299784

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid (CID 2826683) is 3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid?
The canonical SMILES for 3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid is O=C(O)CCNC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid?
The InChIKey is XAQLHUKSPBNFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2O2S/c11-7-2-1-6(5-8(7)12)14-10(17)13-4-3-9(15)16/h1-2,5H,3-4H2,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid?
3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid has a molecular weight of 293.18 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 2826683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).