acetic acid;benzylsulfanylmethylbenzene;guanidine

C17H23N3O2S — CID 174558174

IUPACacetic acid;benzylsulfanylmethylbenzene;guanidine
SMILESCC(=O)O.[H]N=C(N)N.c1ccc(CSCc2ccccc2)cc1
InChIInChI=1S/C14H14S.C2H4O2.CH5N3/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-2(3)4;2-1(3)4/h1-10H,11-12H2;1H3,(H,3,4);(H5,2,3,4)
InChIKeyFNLPRHBTGWVANK-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.05
Rot. Bonds4

About acetic acid;benzylsulfanylmethylbenzene;guanidine

acetic acid;benzylsulfanylmethylbenzene;guanidine (PubChem CID 174558174) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is acetic acid;benzylsulfanylmethylbenzene;guanidine.

Molecular Properties

Compound Nameacetic acid;benzylsulfanylmethylbenzene;guanidine
PubChem CID174558174
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Nameacetic acid;benzylsulfanylmethylbenzene;guanidine
SMILESCC(=O)O.[H]N=C(N)N.c1ccc(CSCc2ccccc2)cc1
InChIInChI=1S/C14H14S.C2H4O2.CH5N3/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-2(3)4;2-1(3)4/h1-10H,11-12H2;1H3,(H,3,4);(H5,2,3,4)
InChIKeyFNLPRHBTGWVANK-UHFFFAOYSA-N
XLogP3.05
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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benzylsulfanylmethylbenzene;1,1'-biphenyl
CID 66703910
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CID 174841638
N-acetyl-2-benzylsulfanyl-N-methylacetamide
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4-benzylsulfanyl-3-methylbut-2-enoic acid
CID 76975116
2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
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[4-(benzylsulfanylmethyl)phenyl]oxidanium
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Frequently Asked Questions

What is the IUPAC name of acetic acid;benzylsulfanylmethylbenzene;guanidine?
The IUPAC name of acetic acid;benzylsulfanylmethylbenzene;guanidine (CID 174558174) is acetic acid;benzylsulfanylmethylbenzene;guanidine.
What is the SMILES notation for acetic acid;benzylsulfanylmethylbenzene;guanidine?
The canonical SMILES for acetic acid;benzylsulfanylmethylbenzene;guanidine is CC(=O)O.[H]N=C(N)N.c1ccc(CSCc2ccccc2)cc1.
What is the InChIKey of acetic acid;benzylsulfanylmethylbenzene;guanidine?
The InChIKey is FNLPRHBTGWVANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S.C2H4O2.CH5N3/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-2(3)4;2-1(3)4/h1-10H,11-12H2;1H3,(H,3,4);(H5,2,3,4).
What are the key properties of acetic acid;benzylsulfanylmethylbenzene;guanidine?
acetic acid;benzylsulfanylmethylbenzene;guanidine has a molecular weight of 333.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzylsulfanylmethylbenzene;guanidine is sourced from PubChem (CID 174558174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).