1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C16H23IN4S — CID 111038251

IUPAC1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/Cc1csc(-c2ccccc2)n1.I
InChIInChI=1S/C16H22N4S.HI/c1-12(2)8-9-18-16(17)19-10-14-11-21-15(20-14)13-6-4-3-5-7-13;/h3-7,11-12H,8-10H2,1-2H3,(H3,17,18,19);1H
InChIKeyCDIJCPHNEDPIMV-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.88
Rot. Bonds6

About 1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111038251) has the molecular formula C16H23IN4S and a molecular weight of 430.36 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111038251
Molecular FormulaC16H23IN4S
Molecular Weight430.36 g/mol
Exact Mass430.07
IUPAC Name1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/Cc1csc(-c2ccccc2)n1.I
InChIInChI=1S/C16H22N4S.HI/c1-12(2)8-9-18-16(17)19-10-14-11-21-15(20-14)13-6-4-3-5-7-13;/h3-7,11-12H,8-10H2,1-2H3,(H3,17,18,19);1H
InChIKeyCDIJCPHNEDPIMV-UHFFFAOYSA-N
XLogP3.88
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.88
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-methylpropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038263
1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 110978320
1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 110978321
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111038291
1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038265
1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038280
1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111809343
1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038303
2-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975161
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111038312
2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111757816
2-hexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975713

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 111038251) is 1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CC(C)CCN/C(N)=N/Cc1csc(-c2ccccc2)n1.I.
What is the InChIKey of 1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is CDIJCPHNEDPIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S.HI/c1-12(2)8-9-18-16(17)19-10-14-11-21-15(20-14)13-6-4-3-5-7-13;/h3-7,11-12H,8-10H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 430.36 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111038251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).