benzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate

C10H13N3S — CID 59411814

IUPACbenzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(\C)N)SCc1ccccc1
InChIInChI=1S/C10H13N3S/c1-8(11)13-10(12)14-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H3,11,12,13)
InChIKeyMOMBELOISVCLED-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.23
Rot. Bonds2

About benzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate

benzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate (PubChem CID 59411814) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is benzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate.

Molecular Properties

Compound Namebenzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate
PubChem CID59411814
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Namebenzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(\C)N)SCc1ccccc1
InChIInChI=1S/C10H13N3S/c1-8(11)13-10(12)14-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H3,11,12,13)
InChIKeyMOMBELOISVCLED-UHFFFAOYSA-N
XLogP2.23
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

S-Benzylthiuronium chloride
CID 10852
(4-Methylphenyl)methyl carbamimidothioate--hydrogen chloride (1/1)
CID 12526770
Benzyl Carbamimidothioate
CID 5138
(((3-Methylphenyl)methyl)sulfanyl)methanimidamide
CID 2525976
3-({[(3-{[(Carbamimidamidomethanimidoyl)sulfanyl]methyl}phenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995625
2-Phenethyl-isothiourea
CID 410658
ST50101292
CID 5385994
(4-Methylphenyl)methyl carbamimidothioate
CID 416231
4-Fluorobenzyl carbamimidothioate
CID 2732441
Benzylamidinoisothiourea
CID 11995525
(3-iodophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 73213200
Amino(benzylsulfanyl)methaniminium chloride
CID 2765856

Frequently Asked Questions

What is the IUPAC name of benzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate?
The IUPAC name of benzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate (CID 59411814) is benzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate.
What is the SMILES notation for benzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate?
The canonical SMILES for benzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate is [H]/N=C(\N=C(\C)N)SCc1ccccc1.
What is the InChIKey of benzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate?
The InChIKey is MOMBELOISVCLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c1-8(11)13-10(12)14-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H3,11,12,13).
What are the key properties of benzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate?
benzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate has a molecular weight of 207.30 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NZ)-N-(1-aminoethylidene)carbamimidothioate is sourced from PubChem (CID 59411814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).