N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide

C19H25ClN4OS2 — CID 8669153

IUPACN-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1nc(CNC(=S)NCC(C)C)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C19H25ClN4OS2/c1-11(2)8-21-18(26)22-9-15-10-27-19(23-15)24(14(5)25)17-13(4)6-12(3)7-16(17)20/h6-7,10-11H,8-9H2,1-5H3,(H2,21,22,26)
InChIKeyBXONOZCUSAYXIA-UHFFFAOYSA-N
MW425.02 g/mol
LogP4.72
Rot. Bonds6

About N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide

N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 8669153) has the molecular formula C19H25ClN4OS2 and a molecular weight of 425.02 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID8669153
Molecular FormulaC19H25ClN4OS2
Molecular Weight425.02 g/mol
Exact Mass424.12
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1nc(CNC(=S)NCC(C)C)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C19H25ClN4OS2/c1-11(2)8-21-18(26)22-9-15-10-27-19(23-15)24(14(5)25)17-13(4)6-12(3)7-16(17)20/h6-7,10-11H,8-9H2,1-5H3,(H2,21,22,26)
InChIKeyBXONOZCUSAYXIA-UHFFFAOYSA-N
XLogP4.72
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.02
LogP ≤ 54.72
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

[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 55313658
2-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-methylamino]-N-cyclopropylacetamide
CID 8909777
2-[[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methylamino]-N-methylacetamide
CID 8772344
(3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide
CID 8543369
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate
CID 16596147
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyltetrazol-2-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 38846667
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate
CID 42016446
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 41425379
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 46543438
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 38861852
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 60518290
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
CID 55999329

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide (CID 8669153) is N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(c1nc(CNC(=S)NCC(C)C)cs1)c1c(C)cc(C)cc1Cl.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is BXONOZCUSAYXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4OS2/c1-11(2)8-21-18(26)22-9-15-10-27-19(23-15)24(14(5)25)17-13(4)6-12(3)7-16(17)20/h6-7,10-11H,8-9H2,1-5H3,(H2,21,22,26).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide?
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 425.02 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 8669153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).