3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea

C20H27N3O2S2 — CID 9215616

IUPAC3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCCCCc1ccc(NC(=S)N(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H27N3O2S2/c1-4-5-6-16-7-11-18(12-8-16)22-20(26)23(3)15(2)17-9-13-19(14-10-17)27(21,24)25/h7-15H,4-6H2,1-3H3,(H,22,26)(H2,21,24,25)/t15-/m1/s1
InChIKeyLSHQLMRFZRXJJH-OAHLLOKOSA-N
MW405.59 g/mol
LogP4.07
Rot. Bonds7

About 3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea

3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 9215616) has the molecular formula C20H27N3O2S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID9215616
Molecular FormulaC20H27N3O2S2
Molecular Weight405.59 g/mol
Exact Mass405.15
IUPAC Name3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCCCCc1ccc(NC(=S)N(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H27N3O2S2/c1-4-5-6-16-7-11-18(12-8-16)22-20(26)23(3)15(2)17-9-13-19(14-10-17)27(21,24)25/h7-15H,4-6H2,1-3H3,(H,22,26)(H2,21,24,25)/t15-/m1/s1
InChIKeyLSHQLMRFZRXJJH-OAHLLOKOSA-N
XLogP4.07
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.07
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

4-butyl-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 42919954
3-(2,5-dimethylphenyl)-1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 9215572
1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55695530
N-methyl-3-(4-propan-2-ylphenyl)-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 55789846
1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 8684466
1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
CID 19652353
1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea
CID 19651786
4-nonylbenzenesulfonamide
CID 19845394
1-decyl-3-(4-sulfamoylphenyl)thiourea
CID 19651236
1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 9283811
N,2-dimethyl-N-[1-(4-sulfamoylphenyl)ethyl]butanamide
CID 47141179
N-(4-propylphenyl)-3-(4-sulfamoylphenyl)propanamide
CID 24571120

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea (CID 9215616) is 3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea is CCCCc1ccc(NC(=S)N(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is LSHQLMRFZRXJJH-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27N3O2S2/c1-4-5-6-16-7-11-18(12-8-16)22-20(26)23(3)15(2)17-9-13-19(14-10-17)27(21,24)25/h7-15H,4-6H2,1-3H3,(H,22,26)(H2,21,24,25)/t15-/m1/s1.
What are the key properties of 3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea?
3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 405.59 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 9215616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).