N-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide

C17H21N3OS — CID 173169464

IUPACN-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide
SMILESCCCCNC(=O)CNC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C17H21N3OS/c1-2-3-11-18-16(21)12-19-17(22)20-15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,2-3,11-12H2,1H3,(H,18,21)(H2,19,20,22)
InChIKeyLGMNFCHQSNQWAN-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.04
Rot. Bonds6

About N-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide

N-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide (PubChem CID 173169464) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is N-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide.

Molecular Properties

Compound NameN-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide
PubChem CID173169464
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC NameN-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide
SMILESCCCCNC(=O)CNC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C17H21N3OS/c1-2-3-11-18-16(21)12-19-17(22)20-15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,2-3,11-12H2,1H3,(H,18,21)(H2,19,20,22)
InChIKeyLGMNFCHQSNQWAN-UHFFFAOYSA-N
XLogP3.04
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 916625
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CID 71392566
N-butyl-2-naphthalen-1-ylacetamide
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2-acetamido-N-[2-(naphthalen-1-ylamino)-2-oxoethyl]acetamide
CID 60593466
tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate
CID 84551382
N-(3-hydroxypropyl)-N'-naphthalen-1-yloxamide
CID 3102414
2,2-dibutyl-N,N'-dinaphthalen-1-ylpropanediamide
CID 14812883
N-[2-(naphthalen-1-ylamino)-2-oxoethyl]-2-phenylacetamide
CID 24637856
(Z)-N-butyl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108833765
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CID 15998064

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide?
The IUPAC name of N-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide (CID 173169464) is N-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide.
What is the SMILES notation for N-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide?
The canonical SMILES for N-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide is CCCCNC(=O)CNC(=S)Nc1cccc2ccccc12.
What is the InChIKey of N-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide?
The InChIKey is LGMNFCHQSNQWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-2-3-11-18-16(21)12-19-17(22)20-15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,2-3,11-12H2,1H3,(H,18,21)(H2,19,20,22).
What are the key properties of N-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide?
N-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide has a molecular weight of 315.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide is sourced from PubChem (CID 173169464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).