1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-prop-2-ynylguanidine

C16H17ClN4S — CID 119148936

IUPAC1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCc1nc(-c2ccc(Cl)cc2)c(C)s1
InChIInChI=1S/C16H17ClN4S/c1-4-9-19-16(18-3)20-10-14-21-15(11(2)22-14)12-5-7-13(17)8-6-12/h1,5-8H,9-10H2,2-3H3,(H2,18,19,20)
InChIKeyDYDNJNBGGKGIJH-UHFFFAOYSA-N
MW332.86 g/mol
LogP3.07
Rot. Bonds4

About 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-prop-2-ynylguanidine

1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-prop-2-ynylguanidine (PubChem CID 119148936) has the molecular formula C16H17ClN4S and a molecular weight of 332.86 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-prop-2-ynylguanidine
PubChem CID119148936
Molecular FormulaC16H17ClN4S
Molecular Weight332.86 g/mol
Exact Mass332.09
IUPAC Name1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCc1nc(-c2ccc(Cl)cc2)c(C)s1
InChIInChI=1S/C16H17ClN4S/c1-4-9-19-16(18-3)20-10-14-21-15(11(2)22-14)12-5-7-13(17)8-6-12/h1,5-8H,9-10H2,2-3H3,(H2,18,19,20)
InChIKeyDYDNJNBGGKGIJH-UHFFFAOYSA-N
XLogP3.07
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 119151660
N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-4-methoxybutanamide
CID 47070958
N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide
CID 47070949
(E)-N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide
CID 75405148
1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 119163152
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111590274
N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 71886556
N-[2-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethyl]propan-1-amine
CID 82102720
2-amino-N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120787921
3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 75416962
N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]quinoxalin-2-amine
CID 75416961
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111680392

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-prop-2-ynylguanidine?
The IUPAC name of 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-prop-2-ynylguanidine (CID 119148936) is 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-prop-2-ynylguanidine?
The canonical SMILES for 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-prop-2-ynylguanidine is C#CCN/C(=N\C)NCc1nc(-c2ccc(Cl)cc2)c(C)s1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-prop-2-ynylguanidine?
The InChIKey is DYDNJNBGGKGIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4S/c1-4-9-19-16(18-3)20-10-14-21-15(11(2)22-14)12-5-7-13(17)8-6-12/h1,5-8H,9-10H2,2-3H3,(H2,18,19,20).
What are the key properties of 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-prop-2-ynylguanidine?
1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-prop-2-ynylguanidine has a molecular weight of 332.86 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 119148936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).