carbamimidoyl N-[4-(4-acetylpiperazin-1-yl)phenyl]carbamodithioate

C14H19N5OS2 — CID 142663160

IUPACcarbamimidoyl N-[4-(4-acetylpiperazin-1-yl)phenyl]carbamodithioate
SMILES[H]/N=C(\N)SC(=S)Nc1ccc(N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C14H19N5OS2/c1-10(20)18-6-8-19(9-7-18)12-4-2-11(3-5-12)17-14(21)22-13(15)16/h2-5H,6-9H2,1H3,(H3,15,16)(H,17,21)
InChIKeySCNCMJXYLCXCBB-UHFFFAOYSA-N
MW337.47 g/mol
LogP1.68
Rot. Bonds2

About carbamimidoyl N-[4-(4-acetylpiperazin-1-yl)phenyl]carbamodithioate

carbamimidoyl N-[4-(4-acetylpiperazin-1-yl)phenyl]carbamodithioate (PubChem CID 142663160) has the molecular formula C14H19N5OS2 and a molecular weight of 337.47 g/mol. Its IUPAC name is carbamimidoyl N-[4-(4-acetylpiperazin-1-yl)phenyl]carbamodithioate.

Molecular Properties

Compound Namecarbamimidoyl N-[4-(4-acetylpiperazin-1-yl)phenyl]carbamodithioate
PubChem CID142663160
Molecular FormulaC14H19N5OS2
Molecular Weight337.47 g/mol
Exact Mass337.10
IUPAC Namecarbamimidoyl N-[4-(4-acetylpiperazin-1-yl)phenyl]carbamodithioate
SMILES[H]/N=C(\N)SC(=S)Nc1ccc(N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C14H19N5OS2/c1-10(20)18-6-8-19(9-7-18)12-4-2-11(3-5-12)17-14(21)22-13(15)16/h2-5H,6-9H2,1H3,(H3,15,16)(H,17,21)
InChIKeySCNCMJXYLCXCBB-UHFFFAOYSA-N
XLogP1.68
TPSA85.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea
CID 169357151
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
N-[4-(4-acetylpiperazin-1-yl)phenyl]propanamide
CID 711710
[4-(4-propanoylpiperazin-1-yl)phenyl]thiourea
CID 50879805
[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea
CID 50896011
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 1132517
3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53368825
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 1140531
methyl 4-(4-acetamidophenyl)piperazine-1-carboxylate
CID 113078316
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3750010
1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea
CID 110673110
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640

Frequently Asked Questions

What is the IUPAC name of carbamimidoyl N-[4-(4-acetylpiperazin-1-yl)phenyl]carbamodithioate?
The IUPAC name of carbamimidoyl N-[4-(4-acetylpiperazin-1-yl)phenyl]carbamodithioate (CID 142663160) is carbamimidoyl N-[4-(4-acetylpiperazin-1-yl)phenyl]carbamodithioate.
What is the SMILES notation for carbamimidoyl N-[4-(4-acetylpiperazin-1-yl)phenyl]carbamodithioate?
The canonical SMILES for carbamimidoyl N-[4-(4-acetylpiperazin-1-yl)phenyl]carbamodithioate is [H]/N=C(\N)SC(=S)Nc1ccc(N2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of carbamimidoyl N-[4-(4-acetylpiperazin-1-yl)phenyl]carbamodithioate?
The InChIKey is SCNCMJXYLCXCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS2/c1-10(20)18-6-8-19(9-7-18)12-4-2-11(3-5-12)17-14(21)22-13(15)16/h2-5H,6-9H2,1H3,(H3,15,16)(H,17,21).
What are the key properties of carbamimidoyl N-[4-(4-acetylpiperazin-1-yl)phenyl]carbamodithioate?
carbamimidoyl N-[4-(4-acetylpiperazin-1-yl)phenyl]carbamodithioate has a molecular weight of 337.47 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl N-[4-(4-acetylpiperazin-1-yl)phenyl]carbamodithioate is sourced from PubChem (CID 142663160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).