[(4-chloroanilino)-[4-(hydroxymethyl)phenyl]-oxo-lambda6-sulfanylidene]urea

C14H14ClN3O3S — CID 10735870

IUPAC[(4-chloroanilino)-[4-(hydroxymethyl)phenyl]-oxo-lambda6-sulfanylidene]urea
SMILESNC(=O)N=S(=O)(Nc1ccc(Cl)cc1)c1ccc(CO)cc1
InChIInChI=1S/C14H14ClN3O3S/c15-11-3-5-12(6-4-11)17-22(21,18-14(16)20)13-7-1-10(9-19)2-8-13/h1-8,19H,9H2,(H3,16,17,18,20,21)
InChIKeyBGIDWYRCVQKUIG-UHFFFAOYSA-N
MW339.80 g/mol
LogP2.77
Rot. Bonds4

About [(4-chloroanilino)-[4-(hydroxymethyl)phenyl]-oxo-lambda6-sulfanylidene]urea

[(4-chloroanilino)-[4-(hydroxymethyl)phenyl]-oxo-lambda6-sulfanylidene]urea (PubChem CID 10735870) has the molecular formula C14H14ClN3O3S and a molecular weight of 339.80 g/mol. Its IUPAC name is [(4-chloroanilino)-[4-(hydroxymethyl)phenyl]-oxo-lambda6-sulfanylidene]urea.

Molecular Properties

Compound Name[(4-chloroanilino)-[4-(hydroxymethyl)phenyl]-oxo-lambda6-sulfanylidene]urea
PubChem CID10735870
Molecular FormulaC14H14ClN3O3S
Molecular Weight339.80 g/mol
Exact Mass339.04
IUPAC Name[(4-chloroanilino)-[4-(hydroxymethyl)phenyl]-oxo-lambda6-sulfanylidene]urea
SMILESNC(=O)N=S(=O)(Nc1ccc(Cl)cc1)c1ccc(CO)cc1
InChIInChI=1S/C14H14ClN3O3S/c15-11-3-5-12(6-4-11)17-22(21,18-14(16)20)13-7-1-10(9-19)2-8-13/h1-8,19H,9H2,(H3,16,17,18,20,21)
InChIKeyBGIDWYRCVQKUIG-UHFFFAOYSA-N
XLogP2.77
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4-chloroanilino)-[4-(hydroxymethyl)phenyl]-oxo-lambda6-sulfanylidene]urea?
The IUPAC name of [(4-chloroanilino)-[4-(hydroxymethyl)phenyl]-oxo-lambda6-sulfanylidene]urea (CID 10735870) is [(4-chloroanilino)-[4-(hydroxymethyl)phenyl]-oxo-lambda6-sulfanylidene]urea.
What is the SMILES notation for [(4-chloroanilino)-[4-(hydroxymethyl)phenyl]-oxo-lambda6-sulfanylidene]urea?
The canonical SMILES for [(4-chloroanilino)-[4-(hydroxymethyl)phenyl]-oxo-lambda6-sulfanylidene]urea is NC(=O)N=S(=O)(Nc1ccc(Cl)cc1)c1ccc(CO)cc1.
What is the InChIKey of [(4-chloroanilino)-[4-(hydroxymethyl)phenyl]-oxo-lambda6-sulfanylidene]urea?
The InChIKey is BGIDWYRCVQKUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S/c15-11-3-5-12(6-4-11)17-22(21,18-14(16)20)13-7-1-10(9-19)2-8-13/h1-8,19H,9H2,(H3,16,17,18,20,21).
What are the key properties of [(4-chloroanilino)-[4-(hydroxymethyl)phenyl]-oxo-lambda6-sulfanylidene]urea?
[(4-chloroanilino)-[4-(hydroxymethyl)phenyl]-oxo-lambda6-sulfanylidene]urea has a molecular weight of 339.80 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chloroanilino)-[4-(hydroxymethyl)phenyl]-oxo-lambda6-sulfanylidene]urea is sourced from PubChem (CID 10735870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).