N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide

C26H25ClN4O2S — CID 3917677

IUPACN-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)cc1
InChIInChI=1S/C26H25ClN4O2S/c1-18-2-4-19(5-3-18)24(32)29-26(34)28-22-10-12-23(13-11-22)30-14-16-31(17-15-30)25(33)20-6-8-21(27)9-7-20/h2-13H,14-17H2,1H3,(H2,28,29,32,34)
InChIKeyODZVFESTDOGJDO-UHFFFAOYSA-N
MW493.03 g/mol
LogP4.74
Rot. Bonds4

About N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide

N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 3917677) has the molecular formula C26H25ClN4O2S and a molecular weight of 493.03 g/mol. Its IUPAC name is N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
PubChem CID3917677
Molecular FormulaC26H25ClN4O2S
Molecular Weight493.03 g/mol
Exact Mass492.14
IUPAC NameN-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)cc1
InChIInChI=1S/C26H25ClN4O2S/c1-18-2-4-19(5-3-18)24(32)29-26(34)28-22-10-12-23(13-11-22)30-14-16-31(17-15-30)25(33)20-6-8-21(27)9-7-20/h2-13H,14-17H2,1H3,(H2,28,29,32,34)
InChIKeyODZVFESTDOGJDO-UHFFFAOYSA-N
XLogP4.74
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.74
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'}

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Related Compounds

N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 3351532
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 1140531
4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334098
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 3612009
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 21205662
N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4998426
[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea
CID 50896011
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17115940
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 2994878
5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334294
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide (CID 3917677) is N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)cc1.
What is the InChIKey of N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is ODZVFESTDOGJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2S/c1-18-2-4-19(5-3-18)24(32)29-26(34)28-22-10-12-23(13-11-22)30-14-16-31(17-15-30)25(33)20-6-8-21(27)9-7-20/h2-13H,14-17H2,1H3,(H2,28,29,32,34).
What are the key properties of N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide?
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 493.03 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 3917677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).