1-(benzenesulfonamido)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea

C12H14N4O3S3 — CID 27396134

IUPAC1-(benzenesulfonamido)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea
SMILESCc1c(NC(=O)NNS(=O)(=O)c2ccccc2)sc(=S)n1C
InChIInChI=1S/C12H14N4O3S3/c1-8-10(21-12(20)16(8)2)13-11(17)14-15-22(18,19)9-6-4-3-5-7-9/h3-7,15H,1-2H3,(H2,13,14,17)
InChIKeyNNOWEVWRXWPGHY-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.14
Rot. Bonds4

About 1-(benzenesulfonamido)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea

1-(benzenesulfonamido)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea (PubChem CID 27396134) has the molecular formula C12H14N4O3S3 and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-(benzenesulfonamido)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea.

Molecular Properties

Compound Name1-(benzenesulfonamido)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea
PubChem CID27396134
Molecular FormulaC12H14N4O3S3
Molecular Weight358.47 g/mol
Exact Mass358.02
IUPAC Name1-(benzenesulfonamido)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea
SMILESCc1c(NC(=O)NNS(=O)(=O)c2ccccc2)sc(=S)n1C
InChIInChI=1S/C12H14N4O3S3/c1-8-10(21-12(20)16(8)2)13-11(17)14-15-22(18,19)9-6-4-3-5-7-9/h3-7,15H,1-2H3,(H2,13,14,17)
InChIKeyNNOWEVWRXWPGHY-UHFFFAOYSA-N
XLogP2.14
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 753520
CID 753520
CID 47173653
CID 47173653
CID 4071056
CID 4071056
CID 45058916
CID 45058916
CID 102062156
CID 102062156

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonamido)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea?
The IUPAC name of 1-(benzenesulfonamido)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea (CID 27396134) is 1-(benzenesulfonamido)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea.
What is the SMILES notation for 1-(benzenesulfonamido)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea?
The canonical SMILES for 1-(benzenesulfonamido)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea is Cc1c(NC(=O)NNS(=O)(=O)c2ccccc2)sc(=S)n1C.
What is the InChIKey of 1-(benzenesulfonamido)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea?
The InChIKey is NNOWEVWRXWPGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S3/c1-8-10(21-12(20)16(8)2)13-11(17)14-15-22(18,19)9-6-4-3-5-7-9/h3-7,15H,1-2H3,(H2,13,14,17).
What are the key properties of 1-(benzenesulfonamido)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea?
1-(benzenesulfonamido)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea has a molecular weight of 358.47 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonamido)-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea is sourced from PubChem (CID 27396134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).