4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide

C12H16N2O2S2 — CID 54934335

IUPAC4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O2S2/c1-8-6-9(12(13)17)2-3-11(8)14-10-4-5-18(15,16)7-10/h2-3,6,10,14H,4-5,7H2,1H3,(H2,13,17)
InChIKeyHCOIYCUTAHUVEU-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.23
Rot. Bonds3

About 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide

4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide (PubChem CID 54934335) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide
PubChem CID54934335
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O2S2/c1-8-6-9(12(13)17)2-3-11(8)14-10-4-5-18(15,16)7-10/h2-3,6,10,14H,4-5,7H2,1H3,(H2,13,17)
InChIKeyHCOIYCUTAHUVEU-UHFFFAOYSA-N
XLogP1.23
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclobutylamino)-3-methylbenzenecarbothioamide
CID 62415378
3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide
CID 63088447
methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate
CID 60708633
3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzenesulfonamide
CID 55158540
N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-methylphenyl]acetamide
CID 63162861
3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
CID 82804845
4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine
CID 43115448
4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
CID 54937722
4-chloro-3-[(1,1-dioxothiolan-3-yl)amino]-N,N-dimethylbenzamide
CID 63162774
N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine
CID 63922032
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
3-methyl-4-[(3-methylcyclobutyl)amino]benzamide
CID 103561285

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide (CID 54934335) is 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1NC1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide?
The InChIKey is HCOIYCUTAHUVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-8-6-9(12(13)17)2-3-11(8)14-10-4-5-18(15,16)7-10/h2-3,6,10,14H,4-5,7H2,1H3,(H2,13,17).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide?
4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide has a molecular weight of 284.41 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 54934335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).