1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea

C10H9ClN4OS2 — CID 676689

IUPAC1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESCc1c(Cl)cccc1NC(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C10H9ClN4OS2/c1-5-6(11)3-2-4-7(5)12-8(16)13-9-14-15-10(17)18-9/h2-4H,1H3,(H,15,17)(H2,12,13,14,16)
InChIKeyKIKHERNWFPCYEI-UHFFFAOYSA-N
MW300.80 g/mol
LogP3.81
Rot. Bonds2

About 1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea

1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (PubChem CID 676689) has the molecular formula C10H9ClN4OS2 and a molecular weight of 300.80 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
PubChem CID676689
Molecular FormulaC10H9ClN4OS2
Molecular Weight300.80 g/mol
Exact Mass299.99
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESCc1c(Cl)cccc1NC(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C10H9ClN4OS2/c1-5-6(11)3-2-4-7(5)12-8(16)13-9-14-15-10(17)18-9/h2-4H,1H3,(H,15,17)(H2,12,13,14,16)
InChIKeyKIKHERNWFPCYEI-UHFFFAOYSA-N
XLogP3.81
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.80
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
1-(3-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 19165606
5-(2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione
CID 2731266
1-(3-chloro-2-methylphenyl)-3-thiophen-2-ylurea
CID 20886019
1-(3-chloro-2-methylphenyl)-3-(2,5-dichlorophenyl)urea
CID 108886097
1-(3-chloro-2-methylphenyl)-3-(5-chloro-2-methylphenyl)urea
CID 108991775
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 5051635
1-(3-chloro-2-methylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892437
1-(3-chloro-2-methylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 6470630
N-(3-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 53087379
2-chloro-N-[(3-chloro-2-methylphenyl)carbamoyl]acetamide
CID 43146029

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (CID 676689) is 1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is Cc1c(Cl)cccc1NC(=O)Nc1n[nH]c(=S)s1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The InChIKey is KIKHERNWFPCYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4OS2/c1-5-6(11)3-2-4-7(5)12-8(16)13-9-14-15-10(17)18-9/h2-4H,1H3,(H,15,17)(H2,12,13,14,16).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea has a molecular weight of 300.80 g/mol, XLogP of 3.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 676689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).