1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea

C12H16N2O2S2 — CID 3752369

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H16N2O2S2/c1-9-3-2-4-10(7-9)13-12(17)14-11-5-6-18(15,16)8-11/h2-4,7,11H,5-6,8H2,1H3,(H2,13,14,17)
InChIKeyGCBCKOXDTPHKPP-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.47
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea

1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea (PubChem CID 3752369) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea
PubChem CID3752369
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H16N2O2S2/c1-9-3-2-4-10(7-9)13-12(17)14-11-5-6-18(15,16)8-11/h2-4,7,11H,5-6,8H2,1H3,(H2,13,14,17)
InChIKeyGCBCKOXDTPHKPP-UHFFFAOYSA-N
XLogP1.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methylphenyl)pyridine-2,6-dicarboxamide
CID 109098727
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954
1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
CID 102566913
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 40785237
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)pyridine-2,4-dicarboxamide
CID 109088353
ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate
CID 102566476
1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea
CID 4968946
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684246
N-(1,1-dioxothiolan-3-yl)-5-(3-methylanilino)pyridine-3-carboxamide
CID 109237173
N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide
CID 110856707
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylphenyl)benzamide
CID 95741050

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea (CID 3752369) is 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea?
The InChIKey is GCBCKOXDTPHKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-9-3-2-4-10(7-9)13-12(17)14-11-5-6-18(15,16)8-11/h2-4,7,11H,5-6,8H2,1H3,(H2,13,14,17).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea?
1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea has a molecular weight of 284.41 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 3752369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).