methyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate

C18H25N5OS — CID 169362003

IUPACmethyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(N2CCN(C(=O)C(C)(C)C)CC2)cc1)NC#N
InChIInChI=1S/C18H25N5OS/c1-18(2,3)16(24)23-11-9-22(10-12-23)15-7-5-14(6-8-15)21-17(25-4)20-13-19/h5-8H,9-12H2,1-4H3,(H,20,21)
InChIKeyADUYLDYYMCQREV-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.80
Rot. Bonds2

About methyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate

methyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate (PubChem CID 169362003) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate
PubChem CID169362003
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Namemethyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(N2CCN(C(=O)C(C)(C)C)CC2)cc1)NC#N
InChIInChI=1S/C18H25N5OS/c1-18(2,3)16(24)23-11-9-22(10-12-23)15-7-5-14(6-8-15)21-17(25-4)20-13-19/h5-8H,9-12H2,1-4H3,(H,20,21)
InChIKeyADUYLDYYMCQREV-UHFFFAOYSA-N
XLogP2.80
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

Analyze methyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate with MolForge

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Related Compounds

1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 169361129
methyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate
CID 169362530
methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate
CID 169362567
methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
CID 169361503
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
CID 169361009
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694
methyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate
CID 169363183
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]carbamimidothioate
CID 169361341
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate (CID 169362003) is methyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate is CS/C(=N\c1ccc(N2CCN(C(=O)C(C)(C)C)CC2)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate?
The InChIKey is ADUYLDYYMCQREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-18(2,3)16(24)23-11-9-22(10-12-23)15-7-5-14(6-8-15)21-17(25-4)20-13-19/h5-8H,9-12H2,1-4H3,(H,20,21).
What are the key properties of methyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate has a molecular weight of 359.50 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate is sourced from PubChem (CID 169362003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).