1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

C17H21N3O2S3 — CID 19075566

IUPAC1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCc1ccsc1NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C17H21N3O2S3/c1-13-9-12-24-16(13)19-17(23)18-14-5-7-15(8-6-14)25(21,22)20-10-3-2-4-11-20/h5-9,12H,2-4,10-11H2,1H3,(H2,18,19,23)
InChIKeyRIMYTDMLZDELOI-UHFFFAOYSA-N
MW395.58 g/mol
LogP4.04
Rot. Bonds4

About 1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 19075566) has the molecular formula C17H21N3O2S3 and a molecular weight of 395.58 g/mol. Its IUPAC name is 1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID19075566
Molecular FormulaC17H21N3O2S3
Molecular Weight395.58 g/mol
Exact Mass395.08
IUPAC Name1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCc1ccsc1NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C17H21N3O2S3/c1-13-9-12-24-16(13)19-17(23)18-14-5-7-15(8-6-14)25(21,22)20-10-3-2-4-11-20/h5-9,12H,2-4,10-11H2,1H3,(H2,18,19,23)
InChIKeyRIMYTDMLZDELOI-UHFFFAOYSA-N
XLogP4.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680462
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 19075577
methyl 2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19680493
1-(2-fluoro-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53364857
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
CID 1014399
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-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23959078
methyl 5-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19680487
1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23767543
3-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 55464525

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (CID 19075566) is 1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is Cc1ccsc1NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is RIMYTDMLZDELOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S3/c1-13-9-12-24-16(13)19-17(23)18-14-5-7-15(8-6-14)25(21,22)20-10-3-2-4-11-20/h5-9,12H,2-4,10-11H2,1H3,(H2,18,19,23).
What are the key properties of 1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 395.58 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylthiophen-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 19075566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).