(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl N,N'-dicyclohexylcarbamimidothioate

C38H64N8S4 — CID 158566504

IUPAC(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl N,N'-dicyclohexylcarbamimidothioate
SMILESC/N=c1\scc(CS/C(=N\C2CCCCC2)NC2CCCCC2)n1C.C/N=c1\scc(CS/C(=N\C2CCCCC2)NC2CCCCC2)n1C
InChIInChI=1S/2C19H32N4S2/c2*1-20-19-23(2)17(14-25-19)13-24-18(21-15-9-5-3-6-10-15)22-16-11-7-4-8-12-16/h2*14-16H,3-13H2,1-2H3,(H,21,22)/b2*20-19-
InChIKeyHRNUPCCNDDICCE-HKKNWLETSA-N
MW761.25 g/mol
LogP8.92
Rot. Bonds8

About (3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl N,N'-dicyclohexylcarbamimidothioate

(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl N,N'-dicyclohexylcarbamimidothioate (PubChem CID 158566504) has the molecular formula C38H64N8S4 and a molecular weight of 761.25 g/mol. Its IUPAC name is (3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl N,N'-dicyclohexylcarbamimidothioate.

Molecular Properties

Compound Name(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl N,N'-dicyclohexylcarbamimidothioate
PubChem CID158566504
Molecular FormulaC38H64N8S4
Molecular Weight761.25 g/mol
Exact Mass760.41
IUPAC Name(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl N,N'-dicyclohexylcarbamimidothioate
SMILESC/N=c1\scc(CS/C(=N\C2CCCCC2)NC2CCCCC2)n1C.C/N=c1\scc(CS/C(=N\C2CCCCC2)NC2CCCCC2)n1C
InChIInChI=1S/2C19H32N4S2/c2*1-20-19-23(2)17(14-25-19)13-24-18(21-15-9-5-3-6-10-15)22-16-11-7-4-8-12-16/h2*14-16H,3-13H2,1-2H3,(H,21,22)/b2*20-19-
InChIKeyHRNUPCCNDDICCE-HKKNWLETSA-N
XLogP8.92
TPSA83.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.25
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate
CID 158638610
(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-2-yl)methyl N,N'-dicyclohexylcarbamimidothioate
CID 177379164
5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-cyclohexyl-N'-cyclopentylcarbamimidothioate;dihydrochloride
CID 25178139
5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N,N'-dicyclopentylcarbamimidothioate
CID 25178134
3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-cyclopentylcarbamimidothioate
CID 56851608
5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N'-(4-tert-butylcyclohexyl)-N-cyclohexylcarbamimidothioate
CID 25178569
2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]-N-cycloheptylacetamide;hydrochloride
CID 53258266
2-(2-cyclohexylimino-3-methyl-1,3-thiazol-4-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 25119955
N,N'-dicyclohexyl-2-methylimidazole-1-carboximidamide
CID 139093644
2-(2-cyclohexylimino-3-methyl-1,3-thiazol-4-yl)-N-(2,4-difluorophenyl)acetamide;hydrochloride
CID 25119605
N,N'-dicyclohexylaziridine-1-carboximidamide
CID 566641
3-cyclohexylimino-N-[4-(3-cyclohexyliminobutanoylamino)cyclohexyl]butanamide
CID 54169753

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl N,N'-dicyclohexylcarbamimidothioate?
The IUPAC name of (3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl N,N'-dicyclohexylcarbamimidothioate (CID 158566504) is (3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl N,N'-dicyclohexylcarbamimidothioate.
What is the SMILES notation for (3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl N,N'-dicyclohexylcarbamimidothioate?
The canonical SMILES for (3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl N,N'-dicyclohexylcarbamimidothioate is C/N=c1\scc(CS/C(=N\C2CCCCC2)NC2CCCCC2)n1C.C/N=c1\scc(CS/C(=N\C2CCCCC2)NC2CCCCC2)n1C.
What is the InChIKey of (3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl N,N'-dicyclohexylcarbamimidothioate?
The InChIKey is HRNUPCCNDDICCE-HKKNWLETSA-N. The full InChI is InChI=1S/2C19H32N4S2/c2*1-20-19-23(2)17(14-25-19)13-24-18(21-15-9-5-3-6-10-15)22-16-11-7-4-8-12-16/h2*14-16H,3-13H2,1-2H3,(H,21,22)/b2*20-19-.
What are the key properties of (3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl N,N'-dicyclohexylcarbamimidothioate?
(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl N,N'-dicyclohexylcarbamimidothioate has a molecular weight of 761.25 g/mol, XLogP of 8.92, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl N,N'-dicyclohexylcarbamimidothioate is sourced from PubChem (CID 158566504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).