[3-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate

C10H14N4S — CID 11798374

IUPAC[3-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cccc(/N=C(\C)N)c1
InChIInChI=1S/C10H14N4S/c1-7(11)14-9-4-2-3-8(5-9)6-15-10(12)13/h2-5H,6H2,1H3,(H2,11,14)(H3,12,13)
InChIKeyNREBOUIAMSLKKW-UHFFFAOYSA-N
MW222.32 g/mol
LogP1.82
Rot. Bonds3

About [3-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate

[3-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate (PubChem CID 11798374) has the molecular formula C10H14N4S and a molecular weight of 222.32 g/mol. Its IUPAC name is [3-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[3-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate
PubChem CID11798374
Molecular FormulaC10H14N4S
Molecular Weight222.32 g/mol
Exact Mass222.09
IUPAC Name[3-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cccc(/N=C(\C)N)c1
InChIInChI=1S/C10H14N4S/c1-7(11)14-9-4-2-3-8(5-9)6-15-10(12)13/h2-5H,6H2,1H3,(H2,11,14)(H3,12,13)
InChIKeyNREBOUIAMSLKKW-UHFFFAOYSA-N
XLogP1.82
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 51.82
H-Bond Donors ≤ 53
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

methyl N-cyano-N'-(3-methylphenyl)carbamimidothioate
CID 332698
N-(3-Aminomethyl-phenyl)-2-methylsulfanyl-acetamidine
CID 10761718
3-Acetimidoylamino-benzamidine
CID 10776989
2-Ethyl-1-p-tolyl-isothiourea; hydrochloride
CID 10797903
N-(3-Aminomethyl-phenyl)-acetamidine
CID 18356525
N-[3-(Acetimidoylamino-methyl)-phenyl]-acetamidine
CID 10666552
ethyl N'-(4-methylphenyl)carbamimidothioate;hydrochloride
CID 45260491
[4-(1-Aminoethylideneamino)phenyl]methyl carbamimidothioate;dihydrobromide
CID 45261138
N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide
CID 45261228
(Z)-4-(m-tolylimino)thiazolidin-2-one
CID 135399114
1-[3-(Trifluoromethyl)phenyl]-2-ethylisothiourea
CID 10800554
4H-3,1-Benzothiazin-2-amine
CID 284056

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate?
The IUPAC name of [3-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate (CID 11798374) is [3-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate.
What is the SMILES notation for [3-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate?
The canonical SMILES for [3-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1cccc(/N=C(\C)N)c1.
What is the InChIKey of [3-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate?
The InChIKey is NREBOUIAMSLKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S/c1-7(11)14-9-4-2-3-8(5-9)6-15-10(12)13/h2-5H,6H2,1H3,(H2,11,14)(H3,12,13).
What are the key properties of [3-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate?
[3-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate has a molecular weight of 222.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate is sourced from PubChem (CID 11798374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).