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

C18H27N3OS — CID 92653280

IUPACN-(3-methylphenyl)-4-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]butanamide
SMILESCc1cccc(NC(=O)CCCN2C(=S)NC(C)(C)C[C@@H]2C)c1
InChIInChI=1S/C18H27N3OS/c1-13-7-5-8-15(11-13)19-16(22)9-6-10-21-14(2)12-18(3,4)20-17(21)23/h5,7-8,11,14H,6,9-10,12H2,1-4H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKeyNCBNVPWGJLCICL-AWEZNQCLSA-N
MW333.50 g/mol
LogP3.46
Rot. Bonds5

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

N-(3-methylphenyl)-4-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]butanamide (PubChem CID 92653280) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]butanamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]butanamide
PubChem CID92653280
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC NameN-(3-methylphenyl)-4-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]butanamide
SMILESCc1cccc(NC(=O)CCCN2C(=S)NC(C)(C)C[C@@H]2C)c1
InChIInChI=1S/C18H27N3OS/c1-13-7-5-8-15(11-13)19-16(22)9-6-10-21-14(2)12-18(3,4)20-17(21)23/h5,7-8,11,14H,6,9-10,12H2,1-4H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKeyNCBNVPWGJLCICL-AWEZNQCLSA-N
XLogP3.46
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
CID 4146087
N-(4-methylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide
CID 3149642
4-(4-hydroxy-3-methylpiperidin-1-yl)-N-(3-methylphenyl)butanamide
CID 114681479
3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid
CID 46736091
4,4-dimethyl-N-(3-methylphenyl)-2-sulfanylideneimidazolidine-1-carboxamide
CID 134123835
4-(3-hydroxy-4-methylpiperidin-1-yl)-N-(3-methylphenyl)butanamide
CID 102959899
4-hydroxy-N-(3-methylphenyl)butanamide
CID 11367548
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-methylphenyl)propanamide
CID 771759
4-[3-(methylamino)piperidin-1-yl]-N-(3-methylphenyl)butanamide
CID 62546343
ethane;N-(3-methylphenyl)-3-piperidin-1-ylpropanamide
CID 143383579
N-(3-methylphenyl)-3-[(3R)-3-methylpiperidin-1-yl]propanamide
CID 739962
2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid
CID 43352223

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]butanamide?
The IUPAC name of N-(3-methylphenyl)-4-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]butanamide (CID 92653280) is N-(3-methylphenyl)-4-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]butanamide.
What is the SMILES notation for N-(3-methylphenyl)-4-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]butanamide?
The canonical SMILES for N-(3-methylphenyl)-4-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]butanamide is Cc1cccc(NC(=O)CCCN2C(=S)NC(C)(C)C[C@@H]2C)c1.
What is the InChIKey of N-(3-methylphenyl)-4-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]butanamide?
The InChIKey is NCBNVPWGJLCICL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-13-7-5-8-15(11-13)19-16(22)9-6-10-21-14(2)12-18(3,4)20-17(21)23/h5,7-8,11,14H,6,9-10,12H2,1-4H3,(H,19,22)(H,20,23)/t14-/m0/s1.
What are the key properties of N-(3-methylphenyl)-4-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]butanamide?
N-(3-methylphenyl)-4-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]butanamide has a molecular weight of 333.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]butanamide is sourced from PubChem (CID 92653280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).