1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea

C16H26N4O2S2 — CID 8660227

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
SMILESCCN1CCC[C@H]1CNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C16H26N4O2S2/c1-4-20-10-6-8-14(20)12-17-16(23)18-13-7-5-9-15(11-13)24(21,22)19(2)3/h5,7,9,11,14H,4,6,8,10,12H2,1-3H3,(H2,17,18,23)/t14-/m0/s1
InChIKeyIVWGHKHNCWEHAG-AWEZNQCLSA-N
MW370.54 g/mol
LogP1.71
Rot. Bonds6

About 1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea (PubChem CID 8660227) has the molecular formula C16H26N4O2S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
PubChem CID8660227
Molecular FormulaC16H26N4O2S2
Molecular Weight370.54 g/mol
Exact Mass370.15
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
SMILESCCN1CCC[C@H]1CNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C16H26N4O2S2/c1-4-20-10-6-8-14(20)12-17-16(23)18-13-7-5-9-15(11-13)24(21,22)19(2)3/h5,7,9,11,14H,4,6,8,10,12H2,1-3H3,(H2,17,18,23)/t14-/m0/s1
InChIKeyIVWGHKHNCWEHAG-AWEZNQCLSA-N
XLogP1.71
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 51.71
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-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea
CID 2408802
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 2534609
1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8748815
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 2464363
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 7177162
1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
CID 18283423
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea
CID 71903120
3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 112734019
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
CID 8684485

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea (CID 8660227) is 1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea is CCN1CCC[C@H]1CNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The InChIKey is IVWGHKHNCWEHAG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N4O2S2/c1-4-20-10-6-8-14(20)12-17-16(23)18-13-7-5-9-15(11-13)24(21,22)19(2)3/h5,7,9,11,14H,4,6,8,10,12H2,1-3H3,(H2,17,18,23)/t14-/m0/s1.
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea has a molecular weight of 370.54 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea is sourced from PubChem (CID 8660227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).