N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide

C26H29N4OS+ — CID 6985411

IUPACN-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C26H28N4OS/c1-20-7-9-22(10-8-20)25(31)28-26(32)27-23-11-13-24(14-12-23)30-17-15-29(16-18-30)19-21-5-3-2-4-6-21/h2-14H,15-19H2,1H3,(H2,27,28,31,32)/p+1
InChIKeyHPVPWTPSUNUINF-UHFFFAOYSA-O
MW445.61 g/mol
LogP3.03
Rot. Bonds5

About N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide

N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 6985411) has the molecular formula C26H29N4OS+ and a molecular weight of 445.61 g/mol. Its IUPAC name is N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide
PubChem CID6985411
Molecular FormulaC26H29N4OS+
Molecular Weight445.61 g/mol
Exact Mass445.21
IUPAC NameN-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C26H28N4OS/c1-20-7-9-22(10-8-20)25(31)28-26(32)27-23-11-13-24(14-12-23)30-17-15-29(16-18-30)19-21-5-3-2-4-6-21/h2-14H,15-19H2,1H3,(H2,27,28,31,32)/p+1
InChIKeyHPVPWTPSUNUINF-UHFFFAOYSA-O
XLogP3.03
TPSA48.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.03
H-Bond Donors ≤ 53
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-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 6984365
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 21205662
N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 732498
4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233692
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17116356
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3917677
N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 9092458
N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 9163466
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17115940
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 978363
4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 1345130
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
CID 2464474

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide (CID 6985411) is N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1.
What is the InChIKey of N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is HPVPWTPSUNUINF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N4OS/c1-20-7-9-22(10-8-20)25(31)28-26(32)27-23-11-13-24(14-12-23)30-17-15-29(16-18-30)19-21-5-3-2-4-6-21/h2-14H,15-19H2,1H3,(H2,27,28,31,32)/p+1.
What are the key properties of N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide?
N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 445.61 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 6985411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).