benzyl N-cyano-N'-prop-2-enylcarbamimidothioate

C12H13N3S — CID 5100562

IUPACbenzyl N-cyano-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(\NC#N)SCc1ccccc1
InChIInChI=1S/C12H13N3S/c1-2-8-14-12(15-10-13)16-9-11-6-4-3-5-7-11/h2-7H,1,8-9H2,(H,14,15)
InChIKeyPTHRMPCTWRCNSD-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.53
Rot. Bonds4

About benzyl N-cyano-N'-prop-2-enylcarbamimidothioate

benzyl N-cyano-N'-prop-2-enylcarbamimidothioate (PubChem CID 5100562) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is benzyl N-cyano-N'-prop-2-enylcarbamimidothioate.

Molecular Properties

Compound Namebenzyl N-cyano-N'-prop-2-enylcarbamimidothioate
PubChem CID5100562
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Namebenzyl N-cyano-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(\NC#N)SCc1ccccc1
InChIInChI=1S/C12H13N3S/c1-2-8-14-12(15-10-13)16-9-11-6-4-3-5-7-11/h2-7H,1,8-9H2,(H,14,15)
InChIKeyPTHRMPCTWRCNSD-UHFFFAOYSA-N
XLogP2.53
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4,5-Dihydro-thiazol-2-yl)-phenethyl-amine
CID 2404807
4H-1,3-Thiazin-2-amine, 5,6-dihydro-N-(2-phenylethyl)-
CID 2363238
2-phenylethyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate
CID 660478
N-Benzyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2339337
Benzylamidinoisothiourea
CID 11995525
(2-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
CID 660679
2-{[(2-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 573297
2-(Benzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936783
N-benzyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2446693
3-({[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}methanimidoyl)guanidine
CID 11995624
4-fluorobenzyl N'-cyano-N-propan-2-ylcarbamimidothioate
CID 660446
2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate
CID 660766

Frequently Asked Questions

What is the IUPAC name of benzyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The IUPAC name of benzyl N-cyano-N'-prop-2-enylcarbamimidothioate (CID 5100562) is benzyl N-cyano-N'-prop-2-enylcarbamimidothioate.
What is the SMILES notation for benzyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The canonical SMILES for benzyl N-cyano-N'-prop-2-enylcarbamimidothioate is C=CC/N=C(\NC#N)SCc1ccccc1.
What is the InChIKey of benzyl N-cyano-N'-prop-2-enylcarbamimidothioate?
The InChIKey is PTHRMPCTWRCNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-2-8-14-12(15-10-13)16-9-11-6-4-3-5-7-11/h2-7H,1,8-9H2,(H,14,15).
What are the key properties of benzyl N-cyano-N'-prop-2-enylcarbamimidothioate?
benzyl N-cyano-N'-prop-2-enylcarbamimidothioate has a molecular weight of 231.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-cyano-N'-prop-2-enylcarbamimidothioate is sourced from PubChem (CID 5100562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).