1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea

C17H26N2O2S2 — CID 8682291

IUPAC1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
SMILESCCCCN(C(=S)Nc1ccc(C)c(C)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N2O2S2/c1-4-5-9-19(16-8-10-23(20,21)12-16)17(22)18-15-7-6-13(2)14(3)11-15/h6-7,11,16H,4-5,8-10,12H2,1-3H3,(H,18,22)/t16-/m0/s1
InChIKeyJROQMDKOQUTZQK-INIZCTEOSA-N
MW354.54 g/mol
LogP3.29
Rot. Bonds5

About 1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea

1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 8682291) has the molecular formula C17H26N2O2S2 and a molecular weight of 354.54 g/mol. Its IUPAC name is 1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
PubChem CID8682291
Molecular FormulaC17H26N2O2S2
Molecular Weight354.54 g/mol
Exact Mass354.14
IUPAC Name1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
SMILESCCCCN(C(=S)Nc1ccc(C)c(C)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N2O2S2/c1-4-5-9-19(16-8-10-23(20,21)12-16)17(22)18-15-7-6-13(2)14(3)11-15/h6-7,11,16H,4-5,8-10,12H2,1-3H3,(H,18,22)/t16-/m0/s1
InChIKeyJROQMDKOQUTZQK-INIZCTEOSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8682331
3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8680751
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
1-butyl-3-(3,4-dichlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 97098518
1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 97098519
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 9235787
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 113165036
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea
CID 8683186
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-methoxypropyl)thiourea
CID 9098072
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)thiourea
CID 9098075
3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea
CID 21008687
3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8681140

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea (CID 8682291) is 1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea is CCCCN(C(=S)Nc1ccc(C)c(C)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is JROQMDKOQUTZQK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N2O2S2/c1-4-5-9-19(16-8-10-23(20,21)12-16)17(22)18-15-7-6-13(2)14(3)11-15/h6-7,11,16H,4-5,8-10,12H2,1-3H3,(H,18,22)/t16-/m0/s1.
What are the key properties of 1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea?
1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 354.54 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 8682291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).