1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide

C9H14BrN3S — CID 131849253

IUPAC1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide
SMILESBr.[H]/N=C(\N)N(CCS)c1ccccc1
InChIInChI=1S/C9H13N3S.BrH/c10-9(11)12(6-7-13)8-4-2-1-3-5-8;/h1-5,13H,6-7H2,(H3,10,11);1H
InChIKeyNZYRPLDHKRWNLI-UHFFFAOYSA-N
MW276.20 g/mol
LogP1.89
Rot. Bonds3

About 1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide

1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide (PubChem CID 131849253) has the molecular formula C9H14BrN3S and a molecular weight of 276.20 g/mol. Its IUPAC name is 1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide.

Molecular Properties

Compound Name1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide
PubChem CID131849253
Molecular FormulaC9H14BrN3S
Molecular Weight276.20 g/mol
Exact Mass275.01
IUPAC Name1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide
SMILESBr.[H]/N=C(\N)N(CCS)c1ccccc1
InChIInChI=1S/C9H13N3S.BrH/c10-9(11)12(6-7-13)8-4-2-1-3-5-8;/h1-5,13H,6-7H2,(H3,10,11);1H
InChIKeyNZYRPLDHKRWNLI-UHFFFAOYSA-N
XLogP1.89
TPSA53.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 9460
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CID 95911307
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CID 68911942
1-tert-butyl-1-phenylguanidine
CID 23103889
1-(2-phenylethyl)-1-pyrimidin-2-ylguanidine
CID 69179529
3-(diaminomethylidene)-1-(hydroxymethyl)-1-phenylguanidine
CID 175345230
1-methyl-1-(3-phenylpropyl)guanidine;hydrochloride
CID 141469460
ethanol;1-phenyl-1-propan-2-yloxyguanidine
CID 175317381
1-(4-chlorophenyl)-1-phenylguanidine
CID 138104266
1,1-dibenzylguanidine
CID 9487
N-[(N-carbamimidoyl-4-methylanilino)methyl]benzamide
CID 70407062
1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea
CID 79161303

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide?
The IUPAC name of 1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide (CID 131849253) is 1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide.
What is the SMILES notation for 1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide?
The canonical SMILES for 1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide is Br.[H]/N=C(\N)N(CCS)c1ccccc1.
What is the InChIKey of 1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide?
The InChIKey is NZYRPLDHKRWNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S.BrH/c10-9(11)12(6-7-13)8-4-2-1-3-5-8;/h1-5,13H,6-7H2,(H3,10,11);1H.
What are the key properties of 1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide?
1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide has a molecular weight of 276.20 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1-(2-sulfanylethyl)guanidine;hydrobromide is sourced from PubChem (CID 131849253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).