1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea

C22H30N4O2S2 — CID 55426927

IUPAC1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea
SMILESCCc1ccccc1NC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C
InChIInChI=1S/C22H30N4O2S2/c1-4-17-10-6-7-11-19(17)23-22(29)24-20-16-18(12-13-21(20)25(2)3)30(27,28)26-14-8-5-9-15-26/h6-7,10-13,16H,4-5,8-9,14-15H2,1-3H3,(H2,23,24,29)
InChIKeyBTGRLMZUVLMCMC-UHFFFAOYSA-N
MW446.64 g/mol
LogP4.30
Rot. Bonds6

About 1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea

1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea (PubChem CID 55426927) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea
PubChem CID55426927
Molecular FormulaC22H30N4O2S2
Molecular Weight446.64 g/mol
Exact Mass446.18
IUPAC Name1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea
SMILESCCc1ccccc1NC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C
InChIInChI=1S/C22H30N4O2S2/c1-4-17-10-6-7-11-19(17)23-22(29)24-20-16-18(12-13-21(20)25(2)3)30(27,28)26-14-8-5-9-15-26/h6-7,10-13,16H,4-5,8-9,14-15H2,1-3H3,(H2,23,24,29)
InChIKeyBTGRLMZUVLMCMC-UHFFFAOYSA-N
XLogP4.30
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclohexyl-3-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]thiourea
CID 4836004
N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]cyclopropanecarboxamide
CID 26292561
N-(2-ethylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 8839499
N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 55605980
N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-4-phenoxybutanamide
CID 33297350
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea
CID 42993074
4-(diethylaminomethyl)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]benzamide
CID 55666676
(3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97060786
N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-fluorophenyl)prop-2-enamide
CID 55344900
N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(furan-2-yl)propanamide
CID 33297922
N-(2-ethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 2696858
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea (CID 55426927) is 1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea is CCc1ccccc1NC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea?
The InChIKey is BTGRLMZUVLMCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c1-4-17-10-6-7-11-19(17)23-22(29)24-20-16-18(12-13-21(20)25(2)3)30(27,28)26-14-8-5-9-15-26/h6-7,10-13,16H,4-5,8-9,14-15H2,1-3H3,(H2,23,24,29).
What are the key properties of 1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea?
1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea has a molecular weight of 446.64 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-3-(2-ethylphenyl)thiourea is sourced from PubChem (CID 55426927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).