1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea

C12H13ClFN3O2S2 — CID 2852263

IUPAC1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESO=S1(=O)CCC(NC(=S)NN=Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C12H13ClFN3O2S2/c13-10-2-1-3-11(14)9(10)6-15-17-12(20)16-8-4-5-21(18,19)7-8/h1-3,6,8H,4-5,7H2,(H2,16,17,20)
InChIKeyLXFOTJDQHVRWCT-UHFFFAOYSA-N
MW349.84 g/mol
LogP1.46
Rot. Bonds3

About 1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea

1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea (PubChem CID 2852263) has the molecular formula C12H13ClFN3O2S2 and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
PubChem CID2852263
Molecular FormulaC12H13ClFN3O2S2
Molecular Weight349.84 g/mol
Exact Mass349.01
IUPAC Name1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESO=S1(=O)CCC(NC(=S)NN=Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C12H13ClFN3O2S2/c13-10-2-1-3-11(14)9(10)6-15-17-12(20)16-8-4-5-21(18,19)7-8/h1-3,6,8H,4-5,7H2,(H2,16,17,20)
InChIKeyLXFOTJDQHVRWCT-UHFFFAOYSA-N
XLogP1.46
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2874716
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 31274685
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2852545
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 44615006
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea
CID 34318221
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
CID 7452710
N'-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-N-cyclohexyloxamide
CID 5375577
N-[(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 4166236
1-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3524205
1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 5186058
3-(2-chloro-6-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 3508122
4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide
CID 42473109

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea (CID 2852263) is 1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea is O=S1(=O)CCC(NC(=S)NN=Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is LXFOTJDQHVRWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2S2/c13-10-2-1-3-11(14)9(10)6-15-17-12(20)16-8-4-5-21(18,19)7-8/h1-3,6,8H,4-5,7H2,(H2,16,17,20).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea?
1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 349.84 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 2852263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).