1-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-3-phenylthiourea

C20H25N5O3S2 — CID 3400826

IUPAC1-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-3-phenylthiourea
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=S)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N5O3S2/c1-16-7-9-18(10-8-16)30(27,28)25-13-11-24(12-14-25)15-19(26)22-23-20(29)21-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,22,26)(H2,21,23,29)
InChIKeyCPWAIAKMCHTWIY-UHFFFAOYSA-N
MW447.59 g/mol
LogP1.32
Rot. Bonds5

About 1-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-3-phenylthiourea

1-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-3-phenylthiourea (PubChem CID 3400826) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 1-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-3-phenylthiourea
PubChem CID3400826
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC Name1-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-3-phenylthiourea
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=S)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N5O3S2/c1-16-7-9-18(10-8-16)30(27,28)25-13-11-24(12-14-25)15-19(26)22-23-20(29)21-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,22,26)(H2,21,23,29)
InChIKeyCPWAIAKMCHTWIY-UHFFFAOYSA-N
XLogP1.32
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 2685661
N-(4-bromophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655466
N-(2-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 7026017
N-phenyl-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 9393646
N-[4-(4-methylphenoxy)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 71903027
N-(4-acetylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197196
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 9104805
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(phenylcarbamoyl)acetamide
CID 8688461
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 2655486
N-(phenylcarbamoyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 55411242
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 1094963
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-3-phenylthiourea (CID 3400826) is 1-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-3-phenylthiourea is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=S)Nc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-3-phenylthiourea?
The InChIKey is CPWAIAKMCHTWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S2/c1-16-7-9-18(10-8-16)30(27,28)25-13-11-24(12-14-25)15-19(26)22-23-20(29)21-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,22,26)(H2,21,23,29).
What are the key properties of 1-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-3-phenylthiourea?
1-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-3-phenylthiourea has a molecular weight of 447.59 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 3400826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).