methyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate

C20H27N5OS — CID 169364115

IUPACmethyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1)NC#N
InChIInChI=1S/C20H27N5OS/c1-27-20(22-15-21)23-17-9-7-16(8-10-17)19(26)25-13-11-24(12-14-25)18-5-3-2-4-6-18/h7-10,18H,2-6,11-14H2,1H3,(H,22,23)
InChIKeyVMNSHDDHPZFMIS-UHFFFAOYSA-N
MW385.54 g/mol
LogP3.20
Rot. Bonds3

About methyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate

methyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate (PubChem CID 169364115) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate
PubChem CID169364115
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC Namemethyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1)NC#N
InChIInChI=1S/C20H27N5OS/c1-27-20(22-15-21)23-17-9-7-16(8-10-17)19(26)25-13-11-24(12-14-25)18-5-3-2-4-6-18/h7-10,18H,2-6,11-14H2,1H3,(H,22,23)
InChIKeyVMNSHDDHPZFMIS-UHFFFAOYSA-N
XLogP3.20
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze methyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate (CID 169364115) is methyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate is CS/C(=N\c1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate?
The InChIKey is VMNSHDDHPZFMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-27-20(22-15-21)23-17-9-7-16(8-10-17)19(26)25-13-11-24(12-14-25)18-5-3-2-4-6-18/h7-10,18H,2-6,11-14H2,1H3,(H,22,23).
What are the key properties of methyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate has a molecular weight of 385.54 g/mol, XLogP of 3.20, 3 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-cyclohexylpiperazine-1-carbonyl)phenyl]carbamimidothioate is sourced from PubChem (CID 169364115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).