1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide

C16H31IN4S — CID 111772785

IUPAC1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1sc(C)nc1C)NC(C)CCCC(C)C.I
InChIInChI=1S/C16H30N4S.HI/c1-11(2)8-7-9-12(3)19-16(17-6)18-10-15-13(4)20-14(5)21-15;/h11-12H,7-10H2,1-6H3,(H2,17,18,19);1H
InChIKeyDUHNAENBYJVGQR-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.26
Rot. Bonds7

About 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide (PubChem CID 111772785) has the molecular formula C16H31IN4S and a molecular weight of 438.42 g/mol. Its IUPAC name is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
PubChem CID111772785
Molecular FormulaC16H31IN4S
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1sc(C)nc1C)NC(C)CCCC(C)C.I
InChIInChI=1S/C16H30N4S.HI/c1-11(2)8-7-9-12(3)19-16(17-6)18-10-15-13(4)20-14(5)21-15;/h11-12H,7-10H2,1-6H3,(H2,17,18,19);1H
InChIKeyDUHNAENBYJVGQR-UHFFFAOYSA-N
XLogP4.26
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.26
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine
CID 111773166
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111772736
1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
CID 111772592
2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111173481
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111774090
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-pentylguanidine
CID 111772096
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111511522
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125158
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111173442
2-methyl-1-(3-methylbutyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110978938
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119146190
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide
CID 119163268

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide (CID 111772785) is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide is C/N=C(/NCc1sc(C)nc1C)NC(C)CCCC(C)C.I.
What is the InChIKey of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The InChIKey is DUHNAENBYJVGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S.HI/c1-11(2)8-7-9-12(3)19-16(17-6)18-10-15-13(4)20-14(5)21-15;/h11-12H,7-10H2,1-6H3,(H2,17,18,19);1H.
What are the key properties of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide has a molecular weight of 438.42 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111772785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).