N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide

C22H36N4OS — CID 8561480

IUPACN-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
SMILESCCCCc1ccc(NC(=S)N2CCCN(CC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H36N4OS/c1-5-6-8-18-9-11-19(12-10-18)23-21(28)26-14-7-13-25(15-16-26)17-20(27)24-22(2,3)4/h9-12H,5-8,13-17H2,1-4H3,(H,23,28)(H,24,27)
InChIKeyYLEOSMWBBVVIQD-UHFFFAOYSA-N
MW404.62 g/mol
LogP3.65
Rot. Bonds6

About N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide

N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 8561480) has the molecular formula C22H36N4OS and a molecular weight of 404.62 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
PubChem CID8561480
Molecular FormulaC22H36N4OS
Molecular Weight404.62 g/mol
Exact Mass404.26
IUPAC NameN-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
SMILESCCCCc1ccc(NC(=S)N2CCCN(CC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H36N4OS/c1-5-6-8-18-9-11-19(12-10-18)23-21(28)26-14-7-13-25(15-16-26)17-20(27)24-22(2,3)4/h9-12H,5-8,13-17H2,1-4H3,(H,23,28)(H,24,27)
InChIKeyYLEOSMWBBVVIQD-UHFFFAOYSA-N
XLogP3.65
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 53.65
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

N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 8561515
N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9213671
N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide
CID 9213724
4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240911
4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 30886196
tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 59143338
N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide
CID 9213736
2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 74227491
N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
(3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628911
N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide
CID 2946484
2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide
CID 17446120

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide (CID 8561480) is N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide is CCCCc1ccc(NC(=S)N2CCCN(CC(=O)NC(C)(C)C)CC2)cc1.
What is the InChIKey of N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is YLEOSMWBBVVIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4OS/c1-5-6-8-18-9-11-19(12-10-18)23-21(28)26-14-7-13-25(15-16-26)17-20(27)24-22(2,3)4/h9-12H,5-8,13-17H2,1-4H3,(H,23,28)(H,24,27).
What are the key properties of N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide?
N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 404.62 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 8561480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).