N-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide

C20H31N3OS — CID 4146087

IUPACN-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
SMILESCC(C)c1ccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1
InChIInChI=1S/C20H31N3OS/c1-14(2)16-8-10-17(11-9-16)21-18(24)7-6-12-23-15(3)13-20(4,5)22-19(23)25/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyNWLZTRQTHJOXCC-UHFFFAOYSA-N
MW361.56 g/mol
LogP4.28
Rot. Bonds6

About N-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide

N-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide (PubChem CID 4146087) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide.

Molecular Properties

Compound NameN-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
PubChem CID4146087
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC NameN-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
SMILESCC(C)c1ccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1
InChIInChI=1S/C20H31N3OS/c1-14(2)16-8-10-17(11-9-16)21-18(24)7-6-12-23-15(3)13-20(4,5)22-19(23)25/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyNWLZTRQTHJOXCC-UHFFFAOYSA-N
XLogP4.28
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
The IUPAC name of N-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide (CID 4146087) is N-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide.
What is the SMILES notation for N-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
The canonical SMILES for N-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide is CC(C)c1ccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1.
What is the InChIKey of N-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
The InChIKey is NWLZTRQTHJOXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-14(2)16-8-10-17(11-9-16)21-18(24)7-6-12-23-15(3)13-20(4,5)22-19(23)25/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,21,24)(H,22,25).
What are the key properties of N-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
N-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide has a molecular weight of 361.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide is sourced from PubChem (CID 4146087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).