3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide

C12H18N4O2S2 — CID 61098646

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(N(C)C2CCS(=O)(=O)C2)c(C(N)=S)c1C
InChIInChI=1S/C12H18N4O2S2/c1-7-8(2)14-15-12(10(7)11(13)19)16(3)9-4-5-20(17,18)6-9/h9H,4-6H2,1-3H3,(H2,13,19)
InChIKeyTUJIEDPNOCVNAE-UHFFFAOYSA-N
MW314.44 g/mol
LogP0.35
Rot. Bonds3

About 3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide

3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 61098646) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID61098646
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(N(C)C2CCS(=O)(=O)C2)c(C(N)=S)c1C
InChIInChI=1S/C12H18N4O2S2/c1-7-8(2)14-15-12(10(7)11(13)19)16(3)9-4-5-20(17,18)6-9/h9H,4-6H2,1-3H3,(H2,13,19)
InChIKeyTUJIEDPNOCVNAE-UHFFFAOYSA-N
XLogP0.35
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546694
5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide
CID 115488276
2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide
CID 107928586
4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286738
4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine
CID 80994011
2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyridine-2,3-diamine
CID 43648521
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid
CID 81053764
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80789505
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
5-chloro-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one
CID 136970863
3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 82287182
3-[3,3-dimethylbutan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
CID 55008651

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide (CID 61098646) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(N(C)C2CCS(=O)(=O)C2)c(C(N)=S)c1C.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is TUJIEDPNOCVNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-7-8(2)14-15-12(10(7)11(13)19)16(3)9-4-5-20(17,18)6-9/h9H,4-6H2,1-3H3,(H2,13,19).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide?
3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 314.44 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 61098646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).