1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methylsulfanylphenyl)urea

C13H16N4OS2 — CID 71857936

IUPAC1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methylsulfanylphenyl)urea
SMILESCNc1nc(CNC(=O)Nc2ccccc2SC)cs1
InChIInChI=1S/C13H16N4OS2/c1-14-13-16-9(8-20-13)7-15-12(18)17-10-5-3-4-6-11(10)19-2/h3-6,8H,7H2,1-2H3,(H,14,16)(H2,15,17,18)
InChIKeyXIIWEUDRLUYZFQ-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.23
Rot. Bonds5

About 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methylsulfanylphenyl)urea

1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methylsulfanylphenyl)urea (PubChem CID 71857936) has the molecular formula C13H16N4OS2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methylsulfanylphenyl)urea
PubChem CID71857936
Molecular FormulaC13H16N4OS2
Molecular Weight308.43 g/mol
Exact Mass308.08
IUPAC Name1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methylsulfanylphenyl)urea
SMILESCNc1nc(CNC(=O)Nc2ccccc2SC)cs1
InChIInChI=1S/C13H16N4OS2/c1-14-13-16-9(8-20-13)7-15-12(18)17-10-5-3-4-6-11(10)19-2/h3-6,8H,7H2,1-2H3,(H,14,16)(H2,15,17,18)
InChIKeyXIIWEUDRLUYZFQ-UHFFFAOYSA-N
XLogP3.23
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Bentaluron
CID 4408229
N-2-Benzothiazolyl-N'-butylurea
CID 99178
4-methyl-N-phenyl-1,3-thiazol-2-amine
CID 676722
1-(1,3-Benzothiazol-2-yl)-3-propylurea
CID 2130250
1-(1,3-Benzothiazol-2-yl)-3-ethylurea
CID 303439
N-[4-(tert-butyl)-1,3-thiazol-2-yl]-N'-phenylurea
CID 1484524
2-(2-Amino-phenylsulfanyl)-N-(4,5-dimethyl-thiazol-2-yl)-acetamide
CID 651106
N-(4-methyl-2-thiazolyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767828
N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-phenylthiourea
CID 874878
2-[(2-anilino-2-oxoethyl)thio]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 935327
2-anilino-6H-[1,3]thiazolo[5,4-d]pyrimidine-7-thione
CID 3701969
1-[4-[(Dimethylamino)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46943931

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methylsulfanylphenyl)urea?
The IUPAC name of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methylsulfanylphenyl)urea (CID 71857936) is 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methylsulfanylphenyl)urea is CNc1nc(CNC(=O)Nc2ccccc2SC)cs1.
What is the InChIKey of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methylsulfanylphenyl)urea?
The InChIKey is XIIWEUDRLUYZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS2/c1-14-13-16-9(8-20-13)7-15-12(18)17-10-5-3-4-6-11(10)19-2/h3-6,8H,7H2,1-2H3,(H,14,16)(H2,15,17,18).
What are the key properties of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methylsulfanylphenyl)urea?
1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methylsulfanylphenyl)urea has a molecular weight of 308.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methylsulfanylphenyl)urea is sourced from PubChem (CID 71857936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).