1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea

C13H18FN3O2S2 — CID 9283990

IUPAC1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea
SMILESCN(C)N(C(=S)Nc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H18FN3O2S2/c1-16(2)17(12-7-8-21(18,19)9-12)13(20)15-11-5-3-10(14)4-6-11/h3-6,12H,7-9H2,1-2H3,(H,15,20)/t12-/m0/s1
InChIKeyZYXPAJOLUCBJGR-LBPRGKRZSA-N
MW331.44 g/mol
LogP1.49
Rot. Bonds3

About 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea

1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea (PubChem CID 9283990) has the molecular formula C13H18FN3O2S2 and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea
PubChem CID9283990
Molecular FormulaC13H18FN3O2S2
Molecular Weight331.44 g/mol
Exact Mass331.08
IUPAC Name1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea
SMILESCN(C)N(C(=S)Nc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H18FN3O2S2/c1-16(2)17(12-7-8-21(18,19)9-12)13(20)15-11-5-3-10(14)4-6-11/h3-6,12H,7-9H2,1-2H3,(H,15,20)/t12-/m0/s1
InChIKeyZYXPAJOLUCBJGR-LBPRGKRZSA-N
XLogP1.49
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 9283988
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea
CID 8600073
3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9237569
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea
CID 8600062
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)thiourea
CID 9098075
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9284009
N-(1,1-dioxothiolan-3-yl)-3-(4-fluoroanilino)-N-methylpropanamide
CID 109026637
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9284008
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9234091
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(4-propan-2-ylphenyl)thiourea
CID 8681124
N-[4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]phenyl]acetamide
CID 108989427

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea (CID 9283990) is 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea is CN(C)N(C(=S)Nc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea?
The InChIKey is ZYXPAJOLUCBJGR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18FN3O2S2/c1-16(2)17(12-7-8-21(18,19)9-12)13(20)15-11-5-3-10(14)4-6-11/h3-6,12H,7-9H2,1-2H3,(H,15,20)/t12-/m0/s1.
What are the key properties of 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea?
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea has a molecular weight of 331.44 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 9283990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).