N-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide

C19H31N3S — CID 71940901

IUPACN-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=S)N1CCCN(C)CC1
InChIInChI=1S/C19H31N3S/c1-14(2)16-8-6-9-17(15(3)4)18(16)20-19(23)22-11-7-10-21(5)12-13-22/h6,8-9,14-15H,7,10-13H2,1-5H3,(H,20,23)
InChIKeyQOJSCZVCAYKIPQ-UHFFFAOYSA-N
MW333.55 g/mol
LogP4.27
Rot. Bonds3

About N-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide

N-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide (PubChem CID 71940901) has the molecular formula C19H31N3S and a molecular weight of 333.55 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide
PubChem CID71940901
Molecular FormulaC19H31N3S
Molecular Weight333.55 g/mol
Exact Mass333.22
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=S)N1CCCN(C)CC1
InChIInChI=1S/C19H31N3S/c1-14(2)16-8-6-9-17(15(3)4)18(16)20-19(23)22-11-7-10-21(5)12-13-22/h6,8-9,14-15H,7,10-13H2,1-5H3,(H,20,23)
InChIKeyQOJSCZVCAYKIPQ-UHFFFAOYSA-N
XLogP4.27
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 43384653
N-[2,6-di(propan-2-yl)phenyl]-4-methylpiperazine-1-carboxamide
CID 108988458
N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 23818759
N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 8624615
N-(2,6-diethylphenyl)azetidine-1-carbothioamide
CID 97184843
N-(2,6-dimethylphenyl)azepane-1-carbothioamide
CID 4144359
N-[2,6-di(propan-2-yl)phenyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 108986491
N-[2,6-di(propan-2-yl)phenyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145734
N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 115570223
4-methyl-N-naphthalen-1-ylpiperazine-1-carbothioamide
CID 19653802
N-[2,6-di(propan-2-yl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide
CID 113103376
4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 23877991

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide (CID 71940901) is N-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide is CC(C)c1cccc(C(C)C)c1NC(=S)N1CCCN(C)CC1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide?
The InChIKey is QOJSCZVCAYKIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3S/c1-14(2)16-8-6-9-17(15(3)4)18(16)20-19(23)22-11-7-10-21(5)12-13-22/h6,8-9,14-15H,7,10-13H2,1-5H3,(H,20,23).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide?
N-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide has a molecular weight of 333.55 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 71940901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).