1-(2,2-dioxo-3,4-dihydro-1H-2λ6,1,4-benzothiadiazin-8-yl)-3-phenylthiourea

C14H14N4O2S2 — CID 18435556

IUPAC1-(2,2-dioxo-3,4-dihydro-1H-2λ6,1,4-benzothiadiazin-8-yl)-3-phenylthiourea
SMILESO=S1(=O)CNc2cccc(NC(=S)Nc3ccccc3)c2N1
InChIInChI=1S/C14H14N4O2S2/c19-22(20)9-15-11-7-4-8-12(13(11)18-22)17-14(21)16-10-5-2-1-3-6-10/h1-8,15,18H,9H2,(H2,16,17,21)
InChIKeyUXLQMVZCASMBOE-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.62
Rot. Bonds2

About 1-(2,2-dioxo-3,4-dihydro-1H-2λ6,1,4-benzothiadiazin-8-yl)-3-phenylthiourea

1-(2,2-dioxo-3,4-dihydro-1H-2λ6,1,4-benzothiadiazin-8-yl)-3-phenylthiourea (PubChem CID 18435556) has the molecular formula C14H14N4O2S2 and a molecular weight of 334.43 g/mol. Its IUPAC name is 1-(2,2-dioxo-3,4-dihydro-1H-2λ6,1,4-benzothiadiazin-8-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2,2-dioxo-3,4-dihydro-1H-2λ6,1,4-benzothiadiazin-8-yl)-3-phenylthiourea
PubChem CID18435556
Molecular FormulaC14H14N4O2S2
Molecular Weight334.43 g/mol
Exact Mass334.06
IUPAC Name1-(2,2-dioxo-3,4-dihydro-1H-2λ6,1,4-benzothiadiazin-8-yl)-3-phenylthiourea
SMILESO=S1(=O)CNc2cccc(NC(=S)Nc3ccccc3)c2N1
InChIInChI=1S/C14H14N4O2S2/c19-22(20)9-15-11-7-4-8-12(13(11)18-22)17-14(21)16-10-5-2-1-3-6-10/h1-8,15,18H,9H2,(H2,16,17,21)
InChIKeyUXLQMVZCASMBOE-UHFFFAOYSA-N
XLogP2.62
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-naphthalen-1-yl-3-phenylthiourea
CID 828128
1-cinnolin-8-yl-3-phenylthiourea
CID 173148120
methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate
CID 971999
1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea
CID 87654984
N-[2-methyl-3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide
CID 46761188
1-(2-methylsulfanylphenyl)-3-phenylthiourea
CID 17281496
N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide
CID 4942406
1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea
CID 10346407
1-[2-(4-formylanilino)phenyl]-3-phenylthiourea
CID 123487727
1-(3-acetylphenyl)-3-(2-benzoylphenyl)thiourea
CID 19648824
1-(4-aminophenyl)-3-phenylthiourea
CID 4566503
1-[2-(difluoromethoxy)phenyl]-3-phenylthiourea
CID 3426180

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dioxo-3,4-dihydro-1H-2λ6,1,4-benzothiadiazin-8-yl)-3-phenylthiourea?
The IUPAC name of 1-(2,2-dioxo-3,4-dihydro-1H-2λ6,1,4-benzothiadiazin-8-yl)-3-phenylthiourea (CID 18435556) is 1-(2,2-dioxo-3,4-dihydro-1H-2λ6,1,4-benzothiadiazin-8-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(2,2-dioxo-3,4-dihydro-1H-2λ6,1,4-benzothiadiazin-8-yl)-3-phenylthiourea?
The canonical SMILES for 1-(2,2-dioxo-3,4-dihydro-1H-2λ6,1,4-benzothiadiazin-8-yl)-3-phenylthiourea is O=S1(=O)CNc2cccc(NC(=S)Nc3ccccc3)c2N1.
What is the InChIKey of 1-(2,2-dioxo-3,4-dihydro-1H-2λ6,1,4-benzothiadiazin-8-yl)-3-phenylthiourea?
The InChIKey is UXLQMVZCASMBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S2/c19-22(20)9-15-11-7-4-8-12(13(11)18-22)17-14(21)16-10-5-2-1-3-6-10/h1-8,15,18H,9H2,(H2,16,17,21).
What are the key properties of 1-(2,2-dioxo-3,4-dihydro-1H-2λ6,1,4-benzothiadiazin-8-yl)-3-phenylthiourea?
1-(2,2-dioxo-3,4-dihydro-1H-2λ6,1,4-benzothiadiazin-8-yl)-3-phenylthiourea has a molecular weight of 334.43 g/mol, XLogP of 2.62, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dioxo-3,4-dihydro-1H-2λ6,1,4-benzothiadiazin-8-yl)-3-phenylthiourea is sourced from PubChem (CID 18435556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).