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

C16H21IN4S — CID 111869549

IUPAC1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nc(-c2ccccc2)cs1)NCC1CC1.I
InChIInChI=1S/C16H20N4S.HI/c1-17-16(18-9-12-7-8-12)19-10-15-20-14(11-21-15)13-5-3-2-4-6-13;/h2-6,11-12H,7-10H2,1H3,(H2,17,18,19);1H
InChIKeyBUFGKASGYKFZDF-UHFFFAOYSA-N
MW428.34 g/mol
LogP3.50
Rot. Bonds5

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

1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111869549) has the molecular formula C16H21IN4S and a molecular weight of 428.34 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111869549
Molecular FormulaC16H21IN4S
Molecular Weight428.34 g/mol
Exact Mass428.05
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nc(-c2ccccc2)cs1)NCC1CC1.I
InChIInChI=1S/C16H20N4S.HI/c1-17-16(18-9-12-7-8-12)19-10-15-20-14(11-21-15)13-5-3-2-4-6-13;/h2-6,11-12H,7-10H2,1H3,(H2,17,18,19);1H
InChIKeyBUFGKASGYKFZDF-UHFFFAOYSA-N
XLogP3.50
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 53.50
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'}

Analyze 1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111607082
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616774
1-(3-ethoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111225160
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260346
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124330
1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111240924
2-methyl-1-(3-phenoxypropyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111418590
tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884901
N-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385311
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111409396
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111552681
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194719

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111869549) is 1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1nc(-c2ccccc2)cs1)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is BUFGKASGYKFZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S.HI/c1-17-16(18-9-12-7-8-12)19-10-15-20-14(11-21-15)13-5-3-2-4-6-13;/h2-6,11-12H,7-10H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 428.34 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111869549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).