1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

C22H29N3O2S2 — CID 2732072

IUPAC1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCC(C)(C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H29N3O2S2/c1-22(2,3)17-7-9-18(10-8-17)23-21(28)24-19-11-13-20(14-12-19)29(26,27)25-15-5-4-6-16-25/h7-14H,4-6,15-16H2,1-3H3,(H2,23,24,28)
InChIKeyZWYRTFKHWYWOIS-UHFFFAOYSA-N
MW431.63 g/mol
LogP4.97
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 2732072) has the molecular formula C22H29N3O2S2 and a molecular weight of 431.63 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID2732072
Molecular FormulaC22H29N3O2S2
Molecular Weight431.63 g/mol
Exact Mass431.17
IUPAC Name1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCC(C)(C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H29N3O2S2/c1-22(2,3)17-7-9-18(10-8-17)23-21(28)24-19-11-13-20(14-12-19)29(26,27)25-15-5-4-6-16-25/h7-14H,4-6,15-16H2,1-3H3,(H2,23,24,28)
InChIKeyZWYRTFKHWYWOIS-UHFFFAOYSA-N
XLogP4.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 3387058
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680462
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
CID 1014399
1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 19075566
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide
CID 17046270
(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide
CID 26075032
1-(3,4-dimethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 1296321
1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53489084
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527418
1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23959078
1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53364857

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (CID 2732072) is 1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is CC(C)(C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is ZWYRTFKHWYWOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S2/c1-22(2,3)17-7-9-18(10-8-17)23-21(28)24-19-11-13-20(14-12-19)29(26,27)25-15-5-4-6-16-25/h7-14H,4-6,15-16H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 431.63 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 2732072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).