1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea

C21H27N3O3S2 — CID 17349490

IUPAC1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=S)Nc3ccc(CCO)cc3)cc2)CC1
InChIInChI=1S/C21H27N3O3S2/c1-16-10-13-24(14-11-16)29(26,27)20-8-6-19(7-9-20)23-21(28)22-18-4-2-17(3-5-18)12-15-25/h2-9,16,25H,10-15H2,1H3,(H2,22,23,28)
InChIKeyMSNRFRBWUQONGL-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.45
Rot. Bonds6

About 1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea

1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea (PubChem CID 17349490) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea
PubChem CID17349490
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=S)Nc3ccc(CCO)cc3)cc2)CC1
InChIInChI=1S/C21H27N3O3S2/c1-16-10-13-24(14-11-16)29(26,27)20-8-6-19(7-9-20)23-21(28)22-18-4-2-17(3-5-18)12-15-25/h2-9,16,25H,10-15H2,1H3,(H2,22,23,28)
InChIKeyMSNRFRBWUQONGL-UHFFFAOYSA-N
XLogP3.45
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375841
1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 29057113
N,N'-bis[4-(4-methylpiperidin-1-yl)sulfonylphenyl]hexanediamide
CID 5172520
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-4-propylbenzenesulfonamide
CID 19684397
ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3514068
(E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6122087
1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine
CID 28719601
N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134649
2-cyano-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 168523258
2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide
CID 3346035
(E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6083648
2-(cyclopentylamino)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 17066641

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea?
The IUPAC name of 1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea (CID 17349490) is 1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea?
The canonical SMILES for 1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea is CC1CCN(S(=O)(=O)c2ccc(NC(=S)Nc3ccc(CCO)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea?
The InChIKey is MSNRFRBWUQONGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-16-10-13-24(14-11-16)29(26,27)20-8-6-19(7-9-20)23-21(28)22-18-4-2-17(3-5-18)12-15-25/h2-9,16,25H,10-15H2,1H3,(H2,22,23,28).
What are the key properties of 1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea?
1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea has a molecular weight of 433.60 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea is sourced from PubChem (CID 17349490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).