1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)-1-sulfanylurea

C13H11Cl2N3OS — CID 57234689

IUPAC1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)-1-sulfanylurea
SMILESCc1ccc(Cl)cc1N(S)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H11Cl2N3OS/c1-8-2-3-9(14)6-11(8)18(20)13(19)17-12-5-4-10(15)7-16-12/h2-7,20H,1H3,(H,16,17,19)
InChIKeyODOZGSDOKUSXFO-UHFFFAOYSA-N
MW328.22 g/mol
LogP4.58
Rot. Bonds2

About 1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)-1-sulfanylurea

1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)-1-sulfanylurea (PubChem CID 57234689) has the molecular formula C13H11Cl2N3OS and a molecular weight of 328.22 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)-1-sulfanylurea
PubChem CID57234689
Molecular FormulaC13H11Cl2N3OS
Molecular Weight328.22 g/mol
Exact Mass327.00
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)-1-sulfanylurea
SMILESCc1ccc(Cl)cc1N(S)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H11Cl2N3OS/c1-8-2-3-9(14)6-11(8)18(20)13(19)17-12-5-4-10(15)7-16-12/h2-7,20H,1H3,(H,16,17,19)
InChIKeyODOZGSDOKUSXFO-UHFFFAOYSA-N
XLogP4.58
TPSA45.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)thiourea
CID 19686283
N-(5-chloro-2-pyridinyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 2121854
N-(5-chloro-2-pyridinyl)-2-methylbenzamide
CID 758009
N-(5-chloro-2-pyridinyl)-3-methoxy-4-methylbenzamide
CID 47122719
N-(5-chloro-2-pyridinyl)-4-fluoro-2-methylbenzamide
CID 112702466
N'-(5-chloro-2-pyridinyl)oxamide;hydrochloride
CID 22934756
4,5-dichloro-1-N,2-N-bis(5-chloro-2-pyridinyl)benzene-1,2-dicarboxamide
CID 3421055
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide
CID 6467861
N-[(5-chloro-2-pyridinyl)carbamothioyl]acetamide
CID 6457327
4-chloro-N-(5-chloro-2-pyridinyl)-6-methylpyridine-3-carboxamide
CID 81225634
N-(5-chloro-2-pyridinyl)-2-(2-methylphenyl)acetamide
CID 6464449
2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl chloride
CID 152602540

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)-1-sulfanylurea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)-1-sulfanylurea (CID 57234689) is 1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)-1-sulfanylurea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)-1-sulfanylurea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)-1-sulfanylurea is Cc1ccc(Cl)cc1N(S)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)-1-sulfanylurea?
The InChIKey is ODOZGSDOKUSXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3OS/c1-8-2-3-9(14)6-11(8)18(20)13(19)17-12-5-4-10(15)7-16-12/h2-7,20H,1H3,(H,16,17,19).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)-1-sulfanylurea?
1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)-1-sulfanylurea has a molecular weight of 328.22 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)-1-sulfanylurea is sourced from PubChem (CID 57234689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).