3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea

C15H20ClFN2O3S2 — CID 21008687

IUPAC3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea
SMILESCOCCCN(C(=S)Nc1ccc(F)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20ClFN2O3S2/c1-22-7-2-6-19(12-5-8-24(20,21)10-12)15(23)18-11-3-4-14(17)13(16)9-11/h3-4,9,12H,2,5-8,10H2,1H3,(H,18,23)
InChIKeyPXBFXBDQKODTLH-UHFFFAOYSA-N
MW394.92 g/mol
LogP2.70
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea

3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea (PubChem CID 21008687) has the molecular formula C15H20ClFN2O3S2 and a molecular weight of 394.92 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea
PubChem CID21008687
Molecular FormulaC15H20ClFN2O3S2
Molecular Weight394.92 g/mol
Exact Mass394.06
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea
SMILESCOCCCN(C(=S)Nc1ccc(F)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20ClFN2O3S2/c1-22-7-2-6-19(12-5-8-24(20,21)10-12)15(23)18-11-3-4-14(17)13(16)9-11/h3-4,9,12H,2,5-8,10H2,1H3,(H,18,23)
InChIKeyPXBFXBDQKODTLH-UHFFFAOYSA-N
XLogP2.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium
CID 9097743
N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527172
1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 8682291
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)urea
CID 7222566
N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108516105
1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 97098519
1-butyl-3-(3,4-dichlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 97098518
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)thiourea
CID 9098090
3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 9283988
3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769759

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea (CID 21008687) is 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea is COCCCN(C(=S)Nc1ccc(F)c(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea?
The InChIKey is PXBFXBDQKODTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O3S2/c1-22-7-2-6-19(12-5-8-24(20,21)10-12)15(23)18-11-3-4-14(17)13(16)9-11/h3-4,9,12H,2,5-8,10H2,1H3,(H,18,23).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea?
3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea has a molecular weight of 394.92 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea is sourced from PubChem (CID 21008687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).