methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate

C14H16N4OS — CID 169360799

IUPACmethyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1C(=O)N1CCCC1)NC#N
InChIInChI=1S/C14H16N4OS/c1-20-14(16-10-15)17-12-7-3-2-6-11(12)13(19)18-8-4-5-9-18/h2-3,6-7H,4-5,8-9H2,1H3,(H,16,17)
InChIKeyLWWZSIBDNNDBNP-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.34
Rot. Bonds2

About methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate

methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate (PubChem CID 169360799) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
PubChem CID169360799
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Namemethyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1C(=O)N1CCCC1)NC#N
InChIInChI=1S/C14H16N4OS/c1-20-14(16-10-15)17-12-7-3-2-6-11(12)13(19)18-8-4-5-9-18/h2-3,6-7H,4-5,8-9H2,1H3,(H,16,17)
InChIKeyLWWZSIBDNNDBNP-UHFFFAOYSA-N
XLogP2.34
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169362063
methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
CID 169364868
methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate
CID 169361170
methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate
CID 169363223
(2-isocyanatophenyl)-pyrrolidin-1-ylmethanone
CID 169352411
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate
CID 169363226
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid
CID 169364615
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
CID 169363049
4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
CID 169364355
2-[[2-(piperidine-1-carbonyl)phenyl]hydrazinylidene]propanedinitrile
CID 169340413
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate (CID 169360799) is methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate is CS/C(=N\c1ccccc1C(=O)N1CCCC1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate?
The InChIKey is LWWZSIBDNNDBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-20-14(16-10-15)17-12-7-3-2-6-11(12)13(19)18-8-4-5-9-18/h2-3,6-7H,4-5,8-9H2,1H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate has a molecular weight of 288.38 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate is sourced from PubChem (CID 169360799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).