4-benzhydryl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide

C26H29N3O2S — CID 1075975

IUPAC4-benzhydryl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C26H29N3O2S/c1-30-22-13-14-23(24(19-22)31-2)27-26(32)29-17-15-28(16-18-29)25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,19,25H,15-18H2,1-2H3,(H,27,32)
InChIKeyNJFAWKDEUTVGFG-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.81
Rot. Bonds6

About 4-benzhydryl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide

4-benzhydryl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide (PubChem CID 1075975) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 4-benzhydryl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydryl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
PubChem CID1075975
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name4-benzhydryl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C26H29N3O2S/c1-30-22-13-14-23(24(19-22)31-2)27-26(32)29-17-15-28(16-18-29)25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,19,25H,15-18H2,1-2H3,(H,27,32)
InChIKeyNJFAWKDEUTVGFG-UHFFFAOYSA-N
XLogP4.81
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751683
N-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]-1-piperidinecarbothioamide
CID 2945630
1-(2-Chlorobenzyl)-3-(2,4-dimethoxyphenyl)thiourea
CID 799652
1-(2,4-Dimethoxyphenyl)-3-(4-fluorobenzyl)thiourea
CID 800365
1-(4-Chlorobenzyl)-3-(2,4-dimethoxyphenyl)thiourea
CID 800756
1-(2,4-Dimethoxyphenyl)-3-phenylthiourea
CID 846498
N-(2,4-dimethoxyphenyl)-6-methyl-3,4-dihydroquinoline-1(2H)-carboxamide
CID 2211212
N-(4-methoxyphenyl)-4-(4-methylbenzyl)-1-piperazinecarbothioamide
CID 2954873
N-(2-methoxyphenyl)-3,4-dihydroquinoline-1(2H)-carbothioamide
CID 3446855
1-(1,3,5-Triazaadamantan-7-yl)-3-(2,4-dimethoxyphenyl)thiourea
CID 4374553
4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 8624377
N-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 754097

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzhydryl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide (CID 1075975) is 4-benzhydryl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzhydryl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzhydryl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1.
What is the InChIKey of 4-benzhydryl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is NJFAWKDEUTVGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-30-22-13-14-23(24(19-22)31-2)27-26(32)29-17-15-28(16-18-29)25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,19,25H,15-18H2,1-2H3,(H,27,32).
What are the key properties of 4-benzhydryl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
4-benzhydryl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 447.60 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1075975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).