1-(2-methyl-1,3-benzothiazol-6-yl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea

C16H21N3S2 — CID 8659202

IUPAC1-(2-methyl-1,3-benzothiazol-6-yl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESCc1nc2ccc(NC(=S)N[C@@H]3CCCC[C@H]3C)cc2s1
InChIInChI=1S/C16H21N3S2/c1-10-5-3-4-6-13(10)19-16(20)18-12-7-8-14-15(9-12)21-11(2)17-14/h7-10,13H,3-6H2,1-2H3,(H2,18,19,20)/t10-,13-/m1/s1
InChIKeyMBEVVVCZTGHLKU-ZWNOBZJWSA-N
MW319.50 g/mol
LogP4.47
Rot. Bonds2

About 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea

1-(2-methyl-1,3-benzothiazol-6-yl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea (PubChem CID 8659202) has the molecular formula C16H21N3S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzothiazol-6-yl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
PubChem CID8659202
Molecular FormulaC16H21N3S2
Molecular Weight319.50 g/mol
Exact Mass319.12
IUPAC Name1-(2-methyl-1,3-benzothiazol-6-yl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESCc1nc2ccc(NC(=S)N[C@@H]3CCCC[C@H]3C)cc2s1
InChIInChI=1S/C16H21N3S2/c1-10-5-3-4-6-13(10)19-16(20)18-12-7-8-14-15(9-12)21-11(2)17-14/h7-10,13H,3-6H2,1-2H3,(H2,18,19,20)/t10-,13-/m1/s1
InChIKeyMBEVVVCZTGHLKU-ZWNOBZJWSA-N
XLogP4.47
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 19652564
1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669123
1-(3-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8625546
1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8616309
1-(3,5-dimethylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8616302
1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8616277
trans-(1S,2S)-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 7742031
2-(cyclopentylamino)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60848317
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-methylsulfanylphenyl)thiourea
CID 8564855
1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 8615405
1-[(1R,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 8615400
1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8614468

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea (CID 8659202) is 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea is Cc1nc2ccc(NC(=S)N[C@@H]3CCCC[C@H]3C)cc2s1.
What is the InChIKey of 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is MBEVVVCZTGHLKU-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H21N3S2/c1-10-5-3-4-6-13(10)19-16(20)18-12-7-8-14-15(9-12)21-11(2)17-14/h7-10,13H,3-6H2,1-2H3,(H2,18,19,20)/t10-,13-/m1/s1.
What are the key properties of 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
1-(2-methyl-1,3-benzothiazol-6-yl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 319.50 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzothiazol-6-yl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8659202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).