methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate

C15H18N4OS — CID 169362063

IUPACmethyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(C(=O)N2CCCC2)c1C)NC#N
InChIInChI=1S/C15H18N4OS/c1-11-12(14(20)19-8-3-4-9-19)6-5-7-13(11)18-15(21-2)17-10-16/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyLNZGLCFCPFGKHJ-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.65
Rot. Bonds2

About methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate

methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate (PubChem CID 169362063) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
PubChem CID169362063
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Namemethyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(C(=O)N2CCCC2)c1C)NC#N
InChIInChI=1S/C15H18N4OS/c1-11-12(14(20)19-8-3-4-9-19)6-5-7-13(11)18-15(21-2)17-10-16/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyLNZGLCFCPFGKHJ-UHFFFAOYSA-N
XLogP2.65
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.65
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-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799
methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate
CID 169361170
methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
CID 169364868
methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate
CID 169362064
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
CID 170773608
methyl N-cyano-N'-[2-(2-piperidin-1-ylethoxy)phenyl]carbamimidothioate
CID 169361274
2-cyano-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 168521727
3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane
CID 160501593
methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate
CID 169363223
azepan-1-yl-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]methanone
CID 134029841
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid
CID 169364615

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate (CID 169362063) is methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate is CS/C(=N\c1cccc(C(=O)N2CCCC2)c1C)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate?
The InChIKey is LNZGLCFCPFGKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-11-12(14(20)19-8-3-4-9-19)6-5-7-13(11)18-15(21-2)17-10-16/h5-7H,3-4,8-9H2,1-2H3,(H,17,18).
What are the key properties of methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate has a molecular weight of 302.40 g/mol, XLogP of 2.65, 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-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate is sourced from PubChem (CID 169362063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).