(4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate

C9H10ClN3OS — CID 102670703

IUPAC(4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C9H10ClN3OS/c10-7-3-5(8(11)14)1-2-6(7)4-15-9(12)13/h1-3H,4H2,(H2,11,14)(H3,12,13)
InChIKeyJHPIIGIBQICFPY-UHFFFAOYSA-N
MW243.72 g/mol
LogP1.57
Rot. Bonds3

About (4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate

(4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate (PubChem CID 102670703) has the molecular formula C9H10ClN3OS and a molecular weight of 243.72 g/mol. Its IUPAC name is (4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate.

Molecular Properties

Compound Name(4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate
PubChem CID102670703
Molecular FormulaC9H10ClN3OS
Molecular Weight243.72 g/mol
Exact Mass243.02
IUPAC Name(4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C9H10ClN3OS/c10-7-3-5(8(11)14)1-2-6(7)4-15-9(12)13/h1-3H,4H2,(H2,11,14)(H3,12,13)
InChIKeyJHPIIGIBQICFPY-UHFFFAOYSA-N
XLogP1.57
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
CID 12526767
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide
CID 158370051
[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
CID 25071198
3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide
CID 102668541
(4-carbamoyl-2-chlorophenyl)methyl 4-aminobenzoate
CID 102669562
4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide
CID 102668272
ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate
CID 102666759
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360623
3-amino-4-[(2-chlorophenyl)methylsulfanylmethyl]benzamide
CID 103288323
4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide
CID 102669633

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate?
The IUPAC name of (4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate (CID 102670703) is (4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate.
What is the SMILES notation for (4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate?
The canonical SMILES for (4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc(C(N)=O)cc1Cl.
What is the InChIKey of (4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate?
The InChIKey is JHPIIGIBQICFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3OS/c10-7-3-5(8(11)14)1-2-6(7)4-15-9(12)13/h1-3H,4H2,(H2,11,14)(H3,12,13).
What are the key properties of (4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate?
(4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate has a molecular weight of 243.72 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate is sourced from PubChem (CID 102670703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).