N-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopropanecarbothioamide

C18H21NOS — CID 19086085

IUPACN-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopropanecarbothioamide
SMILESCOc1ccc2cccc(CCCNC(=S)C3CC3)c2c1
InChIInChI=1S/C18H21NOS/c1-20-16-10-9-14-5-2-4-13(17(14)12-16)6-3-11-19-18(21)15-7-8-15/h2,4-5,9-10,12,15H,3,6-8,11H2,1H3,(H,19,21)
InChIKeyPWRZYTNZDHHMCA-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.11
Rot. Bonds6

About N-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopropanecarbothioamide

N-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopropanecarbothioamide (PubChem CID 19086085) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopropanecarbothioamide.

Molecular Properties

Compound NameN-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopropanecarbothioamide
PubChem CID19086085
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC NameN-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopropanecarbothioamide
SMILESCOc1ccc2cccc(CCCNC(=S)C3CC3)c2c1
InChIInChI=1S/C18H21NOS/c1-20-16-10-9-14-5-2-4-13(17(14)12-16)6-3-11-19-18(21)15-7-8-15/h2,4-5,9-10,12,15H,3,6-8,11H2,1H3,(H,19,21)
InChIKeyPWRZYTNZDHHMCA-UHFFFAOYSA-N
XLogP4.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
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

N-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopentanecarboxamide
CID 19086062
N-[3-(7-methoxynaphthalen-1-yl)propyl]acetamide
CID 10220759
1-[2-(7-methoxynaphthalen-1-yl)ethyl]-3-methylthiourea
CID 19385775
2-(7-methoxynaphthalen-1-yl)-N-methylethanamine
CID 10104723
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 139057200
methanol;N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 174597749
N-[(7-methoxynaphthalen-1-yl)methoxy]cyclopropanecarboxamide
CID 19967333
cis-(1R,3S)-3-[[2-(7-methoxynaphthalen-1-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678697
5-bromo-N-[2-(7-methoxynaphthalen-1-yl)ethyl]pentanamide
CID 19021866
5-(7-methoxynaphthalen-1-yl)pentanamide
CID 67627444
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide;sulfuric acid
CID 71529133
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide;propanedioic acid
CID 71477284

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopropanecarbothioamide?
The IUPAC name of N-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopropanecarbothioamide (CID 19086085) is N-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopropanecarbothioamide.
What is the SMILES notation for N-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopropanecarbothioamide?
The canonical SMILES for N-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopropanecarbothioamide is COc1ccc2cccc(CCCNC(=S)C3CC3)c2c1.
What is the InChIKey of N-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopropanecarbothioamide?
The InChIKey is PWRZYTNZDHHMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-20-16-10-9-14-5-2-4-13(17(14)12-16)6-3-11-19-18(21)15-7-8-15/h2,4-5,9-10,12,15H,3,6-8,11H2,1H3,(H,19,21).
What are the key properties of N-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopropanecarbothioamide?
N-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopropanecarbothioamide has a molecular weight of 299.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopropanecarbothioamide is sourced from PubChem (CID 19086085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).