N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide

C17H25ClN4OS — CID 1395560

IUPACN-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)C(C)C)cc2Cl)CC1
InChIInChI=1S/C17H25ClN4OS/c1-4-21-7-9-22(10-8-21)15-6-5-13(11-14(15)18)19-17(24)20-16(23)12(2)3/h5-6,11-12H,4,7-10H2,1-3H3,(H2,19,20,23,24)
InChIKeyAPHVYDALNSYTTO-UHFFFAOYSA-N
MW368.93 g/mol
LogP2.95
Rot. Bonds4

About N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide

N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide (PubChem CID 1395560) has the molecular formula C17H25ClN4OS and a molecular weight of 368.93 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
PubChem CID1395560
Molecular FormulaC17H25ClN4OS
Molecular Weight368.93 g/mol
Exact Mass368.14
IUPAC NameN-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)C(C)C)cc2Cl)CC1
InChIInChI=1S/C17H25ClN4OS/c1-4-21-7-9-22(10-8-21)15-6-5-13(11-14(15)18)19-17(24)20-16(23)12(2)3/h5-6,11-12H,4,7-10H2,1-3H3,(H2,19,20,23,24)
InChIKeyAPHVYDALNSYTTO-UHFFFAOYSA-N
XLogP2.95
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.93
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 3335429
4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3991845
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 4303430
(E)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17110223
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741
2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
CID 3893873
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 3965357
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide
CID 3953714
5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 4272270
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 17110226
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 46830361
methyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate
CID 4906658

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide?
The IUPAC name of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide (CID 1395560) is N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide is CCN1CCN(c2ccc(NC(=S)NC(=O)C(C)C)cc2Cl)CC1.
What is the InChIKey of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide?
The InChIKey is APHVYDALNSYTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4OS/c1-4-21-7-9-22(10-8-21)15-6-5-13(11-14(15)18)19-17(24)20-16(23)12(2)3/h5-6,11-12H,4,7-10H2,1-3H3,(H2,19,20,23,24).
What are the key properties of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide?
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide has a molecular weight of 368.93 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 1395560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).