N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide

C19H29N3S — CID 805906

IUPACN-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(N2CCN(C(=S)NC3CCCCC3)CC2)c1C
InChIInChI=1S/C19H29N3S/c1-15-7-6-10-18(16(15)2)21-11-13-22(14-12-21)19(23)20-17-8-4-3-5-9-17/h6-7,10,17H,3-5,8-9,11-14H2,1-2H3,(H,20,23)
InChIKeyCNGJXPZMLJLNFT-UHFFFAOYSA-N
MW331.53 g/mol
LogP3.63
Rot. Bonds2

About N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide

N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide (PubChem CID 805906) has the molecular formula C19H29N3S and a molecular weight of 331.53 g/mol. Its IUPAC name is N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide
PubChem CID805906
Molecular FormulaC19H29N3S
Molecular Weight331.53 g/mol
Exact Mass331.21
IUPAC NameN-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(N2CCN(C(=S)NC3CCCCC3)CC2)c1C
InChIInChI=1S/C19H29N3S/c1-15-7-6-10-18(16(15)2)21-11-13-22(14-12-21)19(23)20-17-8-4-3-5-9-17/h6-7,10,17H,3-5,8-9,11-14H2,1-2H3,(H,20,23)
InChIKeyCNGJXPZMLJLNFT-UHFFFAOYSA-N
XLogP3.63
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide (CID 805906) is N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide is Cc1cccc(N2CCN(C(=S)NC3CCCCC3)CC2)c1C.
What is the InChIKey of N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide?
The InChIKey is CNGJXPZMLJLNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3S/c1-15-7-6-10-18(16(15)2)21-11-13-22(14-12-21)19(23)20-17-8-4-3-5-9-17/h6-7,10,17H,3-5,8-9,11-14H2,1-2H3,(H,20,23).
What are the key properties of N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide?
N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide has a molecular weight of 331.53 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 805906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).