N-[(4-methylphenyl)methyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide

C19H29N3OS — CID 4591612

IUPACN-[(4-methylphenyl)methyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
SMILESCc1ccc(CNC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1
InChIInChI=1S/C19H29N3OS/c1-14-7-9-16(10-8-14)13-20-17(23)6-5-11-22-15(2)12-19(3,4)21-18(22)24/h7-10,15H,5-6,11-13H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyPBFRGEGTZRVYPI-UHFFFAOYSA-N
MW347.53 g/mol
LogP3.14
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide

N-[(4-methylphenyl)methyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide (PubChem CID 4591612) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
PubChem CID4591612
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC NameN-[(4-methylphenyl)methyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
SMILESCc1ccc(CNC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1
InChIInChI=1S/C19H29N3OS/c1-14-7-9-16(10-8-14)13-20-17(23)6-5-11-22-15(2)12-19(3,4)21-18(22)24/h7-10,15H,5-6,11-13H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyPBFRGEGTZRVYPI-UHFFFAOYSA-N
XLogP3.14
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.14
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-methylphenyl)methyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide (CID 4591612) is N-[(4-methylphenyl)methyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide is Cc1ccc(CNC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
The InChIKey is PBFRGEGTZRVYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-14-7-9-16(10-8-14)13-20-17(23)6-5-11-22-15(2)12-19(3,4)21-18(22)24/h7-10,15H,5-6,11-13H2,1-4H3,(H,20,23)(H,21,24).
What are the key properties of N-[(4-methylphenyl)methyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
N-[(4-methylphenyl)methyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide has a molecular weight of 347.53 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide is sourced from PubChem (CID 4591612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).