3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide

C24H27N3OS2 — CID 4934365

IUPAC3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
SMILESCc1ccc2nc(-c3ccc(NC(=S)NC(=O)CCC4CCCCC4)cc3)sc2c1
InChIInChI=1S/C24H27N3OS2/c1-16-7-13-20-21(15-16)30-23(26-20)18-9-11-19(12-10-18)25-24(29)27-22(28)14-8-17-5-3-2-4-6-17/h7,9-13,15,17H,2-6,8,14H2,1H3,(H2,25,27,28,29)
InChIKeyKHNNDNUECKJZEV-UHFFFAOYSA-N
MW437.63 g/mol
LogP6.45
Rot. Bonds5

About 3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide

3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide (PubChem CID 4934365) has the molecular formula C24H27N3OS2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
PubChem CID4934365
Molecular FormulaC24H27N3OS2
Molecular Weight437.63 g/mol
Exact Mass437.16
IUPAC Name3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
SMILESCc1ccc2nc(-c3ccc(NC(=S)NC(=O)CCC4CCCCC4)cc3)sc2c1
InChIInChI=1S/C24H27N3OS2/c1-16-7-13-20-21(15-16)30-23(26-20)18-9-11-19(12-10-18)25-24(29)27-22(28)14-8-17-5-3-2-4-6-17/h7,9-13,15,17H,2-6,8,14H2,1H3,(H2,25,27,28,29)
InChIKeyKHNNDNUECKJZEV-UHFFFAOYSA-N
XLogP6.45
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634342
2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide
CID 5169288
1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108902644
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 82030663
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4206170
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3514074
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylpropyl)thiourea
CID 19687140
cis-(1R,2S)-2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 11860910
3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279287
(E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 6276234

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide (CID 4934365) is 3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide is Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)CCC4CCCCC4)cc3)sc2c1.
What is the InChIKey of 3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide?
The InChIKey is KHNNDNUECKJZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS2/c1-16-7-13-20-21(15-16)30-23(26-20)18-9-11-19(12-10-18)25-24(29)27-22(28)14-8-17-5-3-2-4-6-17/h7,9-13,15,17H,2-6,8,14H2,1H3,(H2,25,27,28,29).
What are the key properties of 3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide?
3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide has a molecular weight of 437.63 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 4934365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).