1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

C19H24ClN3O4S4 — CID 19075577

IUPAC1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCC(C)S(=O)(=O)c1csc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1Cl
InChIInChI=1S/C19H24ClN3O4S4/c1-13(2)30(24,25)16-12-29-18(17(16)20)22-19(28)21-14-6-8-15(9-7-14)31(26,27)23-10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3,(H2,21,22,28)
InChIKeyZFIFKVBCAYJBSC-UHFFFAOYSA-N
MW522.14 g/mol
LogP4.57
Rot. Bonds6

About 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 19075577) has the molecular formula C19H24ClN3O4S4 and a molecular weight of 522.14 g/mol. Its IUPAC name is 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID19075577
Molecular FormulaC19H24ClN3O4S4
Molecular Weight522.14 g/mol
Exact Mass521.03
IUPAC Name1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCC(C)S(=O)(=O)c1csc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1Cl
InChIInChI=1S/C19H24ClN3O4S4/c1-13(2)30(24,25)16-12-29-18(17(16)20)22-19(28)21-14-6-8-15(9-7-14)31(26,27)23-10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3,(H2,21,22,28)
InChIKeyZFIFKVBCAYJBSC-UHFFFAOYSA-N
XLogP4.57
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.14
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 19075566
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23767543
1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680441
1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680462
(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2113251
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
CID 1014399
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
N-(2-methylpropyl)-4-piperidin-1-ylsulfonylaniline
CID 735445
1-(3,4-dimethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 1296321
1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 3941719
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 3387058

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (CID 19075577) is 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is CC(C)S(=O)(=O)c1csc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1Cl.
What is the InChIKey of 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is ZFIFKVBCAYJBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4S4/c1-13(2)30(24,25)16-12-29-18(17(16)20)22-19(28)21-14-6-8-15(9-7-14)31(26,27)23-10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3,(H2,21,22,28).
What are the key properties of 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 522.14 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 19075577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).