[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea

C19H22N4OS — CID 50896011

IUPAC[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea
SMILESCc1ccc(C(=O)N2CCN(c3ccc(NC(N)=S)cc3)CC2)cc1
InChIInChI=1S/C19H22N4OS/c1-14-2-4-15(5-3-14)18(24)23-12-10-22(11-13-23)17-8-6-16(7-9-17)21-19(20)25/h2-9H,10-13H2,1H3,(H3,20,21,25)
InChIKeyAWWZZPCBRVCDAH-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.61
Rot. Bonds3

About [4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea

[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea (PubChem CID 50896011) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is [4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea.

Molecular Properties

Compound Name[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea
PubChem CID50896011
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea
SMILESCc1ccc(C(=O)N2CCN(c3ccc(NC(N)=S)cc3)CC2)cc1
InChIInChI=1S/C19H22N4OS/c1-14-2-4-15(5-3-14)18(24)23-12-10-22(11-13-23)17-8-6-16(7-9-17)21-19(20)25/h2-9H,10-13H2,1H3,(H3,20,21,25)
InChIKeyAWWZZPCBRVCDAH-UHFFFAOYSA-N
XLogP2.61
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3917677
2,6-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23095359
3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2947044
[4-(4-propanoylpiperazin-1-yl)phenyl]thiourea
CID 50879805
[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea
CID 169357151
N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4998426
[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]urea
CID 46697484
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 1132517
3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2215467
(E)-N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17317826

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea?
The IUPAC name of [4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea (CID 50896011) is [4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea.
What is the SMILES notation for [4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea?
The canonical SMILES for [4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea is Cc1ccc(C(=O)N2CCN(c3ccc(NC(N)=S)cc3)CC2)cc1.
What is the InChIKey of [4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea?
The InChIKey is AWWZZPCBRVCDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-14-2-4-15(5-3-14)18(24)23-12-10-22(11-13-23)17-8-6-16(7-9-17)21-19(20)25/h2-9H,10-13H2,1H3,(H3,20,21,25).
What are the key properties of [4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea?
[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea has a molecular weight of 354.48 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea is sourced from PubChem (CID 50896011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).