1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

C16H16N4OS — CID 146255174

IUPAC1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCC1CCc2nc(NC(=O)Nc3cccc(C#N)c3)sc2C1
InChIInChI=1S/C16H16N4OS/c1-10-5-6-13-14(7-10)22-16(19-13)20-15(21)18-12-4-2-3-11(8-12)9-17/h2-4,8,10H,5-7H2,1H3,(H2,18,19,20,21)
InChIKeyKMFMDJYRLLYCCC-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.78
Rot. Bonds2

About 1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (PubChem CID 146255174) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
PubChem CID146255174
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCC1CCc2nc(NC(=O)Nc3cccc(C#N)c3)sc2C1
InChIInChI=1S/C16H16N4OS/c1-10-5-6-13-14(7-10)22-16(19-13)20-15(21)18-12-4-2-3-11(8-12)9-17/h2-4,8,10H,5-7H2,1H3,(H2,18,19,20,21)
InChIKeyKMFMDJYRLLYCCC-UHFFFAOYSA-N
XLogP3.78
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-fluorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 56725378
1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 4572571
4-cyano-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43027587
1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
CID 19676564
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 976760
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
N-(3-cyanophenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203106
1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea
CID 19676539
1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 136530579
3,5-dimethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 959053
4-tert-butyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 739433

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (CID 146255174) is 1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is CC1CCc2nc(NC(=O)Nc3cccc(C#N)c3)sc2C1.
What is the InChIKey of 1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The InChIKey is KMFMDJYRLLYCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-10-5-6-13-14(7-10)22-16(19-13)20-15(21)18-12-4-2-3-11(8-12)9-17/h2-4,8,10H,5-7H2,1H3,(H2,18,19,20,21).
What are the key properties of 1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea has a molecular weight of 312.40 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 146255174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).