1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea

C18H24N4OS2 — CID 32836849

IUPAC1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C18H24N4OS2/c1-11(2)19-18(24)22-21-16(23)12-7-3-4-8-13(12)17-20-14-9-5-6-10-15(14)25-17/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,21,23)(H2,19,22,24)/t12-,13-/m1/s1
InChIKeyGWGCLBSMRWVSEN-CHWSQXEVSA-N
MW376.55 g/mol
LogP3.47
Rot. Bonds3

About 1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea

1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea (PubChem CID 32836849) has the molecular formula C18H24N4OS2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea
PubChem CID32836849
Molecular FormulaC18H24N4OS2
Molecular Weight376.55 g/mol
Exact Mass376.14
IUPAC Name1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C18H24N4OS2/c1-11(2)19-18(24)22-21-16(23)12-7-3-4-8-13(12)17-20-14-9-5-6-10-15(14)25-17/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,21,23)(H2,19,22,24)/t12-,13-/m1/s1
InChIKeyGWGCLBSMRWVSEN-CHWSQXEVSA-N
XLogP3.47
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea with MolForge

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Related Compounds

cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 11925583
cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 94667553
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16560627
cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 7872433
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 24659727
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 24672040
trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 31670859
1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea
CID 7978198
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-morpholin-4-ylmethanone
CID 47007759
(4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 4783147
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16560626
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16560605

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea (CID 32836849) is 1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea is CC(C)NC(=S)NNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea?
The InChIKey is GWGCLBSMRWVSEN-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H24N4OS2/c1-11(2)19-18(24)22-21-16(23)12-7-3-4-8-13(12)17-20-14-9-5-6-10-15(14)25-17/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,21,23)(H2,19,22,24)/t12-,13-/m1/s1.
What are the key properties of 1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea?
1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea has a molecular weight of 376.55 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 32836849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).