N-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide

C16H33N3OS — CID 107869864

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide
SMILESCC(C)CCN(CCC(C)C)CC(=O)N(C)CCC(N)=S
InChIInChI=1S/C16H33N3OS/c1-13(2)6-10-19(11-7-14(3)4)12-16(20)18(5)9-8-15(17)21/h13-14H,6-12H2,1-5H3,(H2,17,21)
InChIKeyQSVTZZHFXZYHBJ-UHFFFAOYSA-N
MW315.53 g/mol
LogP2.52
Rot. Bonds11

About N-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide

N-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide (PubChem CID 107869864) has the molecular formula C16H33N3OS and a molecular weight of 315.53 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide
PubChem CID107869864
Molecular FormulaC16H33N3OS
Molecular Weight315.53 g/mol
Exact Mass315.23
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide
SMILESCC(C)CCN(CCC(C)C)CC(=O)N(C)CCC(N)=S
InChIInChI=1S/C16H33N3OS/c1-13(2)6-10-19(11-7-14(3)4)12-16(20)18(5)9-8-15(17)21/h13-14H,6-12H2,1-5H3,(H2,17,21)
InChIKeyQSVTZZHFXZYHBJ-UHFFFAOYSA-N
XLogP2.52
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.53
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide
CID 107869399
N-(3-amino-3-sulfanylidenepropyl)-2-[bis(2-ethoxyethyl)amino]-N-methylacetamide
CID 82961286
2-[[2-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2-oxoethyl]-ethylamino]-N-methylacetamide
CID 54948154
N-(3-amino-3-sulfanylidenepropyl)-N,3,4,4-tetramethylpentanamide
CID 63833793
N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)butanamide
CID 82104231
N-(3-amino-3-sulfanylidenepropyl)-2-ethoxy-N-methylacetamide
CID 28780497
3-[bis(3-methylbutyl)amino]propanamide
CID 103601317
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-propan-2-yloxyethoxy)propanamide
CID 43291188
N-(3-amino-3-sulfanylidenepropyl)-2-[cyclopropyl(2-hydroxyethyl)amino]-N-methylacetamide
CID 54995342
N-(3-amino-3-sulfanylidenepropyl)-N-methylnonanamide
CID 65449539
2-[(3-amino-3-sulfanylidenepropyl)-(2-methoxyethyl)amino]-N,N-dimethylacetamide
CID 63285324
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-[methyl(2-methylbutan-2-yl)amino]propanamide
CID 63983390

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide (CID 107869864) is N-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide is CC(C)CCN(CCC(C)C)CC(=O)N(C)CCC(N)=S.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide?
The InChIKey is QSVTZZHFXZYHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3OS/c1-13(2)6-10-19(11-7-14(3)4)12-16(20)18(5)9-8-15(17)21/h13-14H,6-12H2,1-5H3,(H2,17,21).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide?
N-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide has a molecular weight of 315.53 g/mol, XLogP of 2.52, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide is sourced from PubChem (CID 107869864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).