1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine

C13H20N4S — CID 116515930

IUPAC1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine
SMILESNN/C(=N\CC1CCCCS1)Nc1ccccc1
InChIInChI=1S/C13H20N4S/c14-17-13(16-11-6-2-1-3-7-11)15-10-12-8-4-5-9-18-12/h1-3,6-7,12H,4-5,8-10,14H2,(H2,15,16,17)
InChIKeyGYRXVMTYEMFIEQ-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.20
Rot. Bonds3

About 1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine

1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine (PubChem CID 116515930) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine
PubChem CID116515930
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine
SMILESNN/C(=N\CC1CCCCS1)Nc1ccccc1
InChIInChI=1S/C13H20N4S/c14-17-13(16-11-6-2-1-3-7-11)15-10-12-8-4-5-9-18-12/h1-3,6-7,12H,4-5,8-10,14H2,(H2,15,16,17)
InChIKeyGYRXVMTYEMFIEQ-UHFFFAOYSA-N
XLogP2.20
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-(cyclopentylmethyl)-3-phenylguanidine
CID 116513181
N'-(thian-2-ylmethyl)benzenecarboximidamide
CID 80612620
1-amino-2-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylguanidine
CID 116515206
1-amino-2-[(4-methylcyclohexyl)methyl]-3-phenylguanidine
CID 116515017
1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine
CID 106026185
1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine
CID 114110145
1-amino-2-[2-[cyclopentyl(methyl)amino]ethyl]-3-phenylguanidine
CID 116515292
1-amino-3-phenyl-2-propylguanidine
CID 116511382
1-amino-2-(2,2-dimethylpropyl)-3-phenylguanidine
CID 116513757
1-cyclopentyl-2-(thian-2-ylmethyl)guanidine
CID 80599933
1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 116512555
2-benzyl-1-(thian-2-ylmethyl)guanidine
CID 130166828

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine?
The IUPAC name of 1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine (CID 116515930) is 1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine.
What is the SMILES notation for 1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine?
The canonical SMILES for 1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine is NN/C(=N\CC1CCCCS1)Nc1ccccc1.
What is the InChIKey of 1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine?
The InChIKey is GYRXVMTYEMFIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c14-17-13(16-11-6-2-1-3-7-11)15-10-12-8-4-5-9-18-12/h1-3,6-7,12H,4-5,8-10,14H2,(H2,15,16,17).
What are the key properties of 1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine?
1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine has a molecular weight of 264.40 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine is sourced from PubChem (CID 116515930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).