2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide

C14H19N3OS — CID 102889113

IUPAC2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
SMILESCc1cc(N2CCCN(C)C(=O)C2)ccc1C(N)=S
InChIInChI=1S/C14H19N3OS/c1-10-8-11(4-5-12(10)14(15)19)17-7-3-6-16(2)13(18)9-17/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,19)
InChIKeyCKWXINQLVHYZLR-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.30
Rot. Bonds2

About 2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide

2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide (PubChem CID 102889113) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
PubChem CID102889113
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
SMILESCc1cc(N2CCCN(C)C(=O)C2)ccc1C(N)=S
InChIInChI=1S/C14H19N3OS/c1-10-8-11(4-5-12(10)14(15)19)17-7-3-6-16(2)13(18)9-17/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,19)
InChIKeyCKWXINQLVHYZLR-UHFFFAOYSA-N
XLogP1.30
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide (CID 102889113) is 2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide is Cc1cc(N2CCCN(C)C(=O)C2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The InChIKey is CKWXINQLVHYZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-10-8-11(4-5-12(10)14(15)19)17-7-3-6-16(2)13(18)9-17/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,19).
What are the key properties of 2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide has a molecular weight of 277.39 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide is sourced from PubChem (CID 102889113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).