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

C13H18ClN3O2S2 — CID 9283988

IUPAC3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
SMILESCN(C)N(C(=S)Nc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H18ClN3O2S2/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
InChIKeyDEKGOYJCORGKKZ-LBPRGKRZSA-N
MW347.89 g/mol
LogP2.00
Rot. Bonds3

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

3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 9283988) has the molecular formula C13H18ClN3O2S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
PubChem CID9283988
Molecular FormulaC13H18ClN3O2S2
Molecular Weight347.89 g/mol
Exact Mass347.05
IUPAC Name3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
SMILESCN(C)N(C(=S)Nc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H18ClN3O2S2/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
InChIKeyDEKGOYJCORGKKZ-LBPRGKRZSA-N
XLogP2.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 52.00
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

1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea
CID 9283990
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-(3-methoxyphenyl)thiourea
CID 8600073
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea
CID 8600062
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-methoxypropyl)thiourea
CID 9098072
3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium
CID 9097743
3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9284009
2-(4-chlorophenyl)-N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]acetamide
CID 112983873
N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331452
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(4-propan-2-ylphenyl)thiourea
CID 8681124
N-(4-chlorophenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109122960
3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea
CID 21008687

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea (CID 9283988) is 3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea is CN(C)N(C(=S)Nc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is DEKGOYJCORGKKZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18ClN3O2S2/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 3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea?
3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 347.89 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 9283988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).