1-heptan-4-yl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea

C18H30N4S — CID 142418911

IUPAC1-heptan-4-yl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea
SMILESCCCC(CCC)NC(=S)NCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C18H30N4S/c1-3-6-15(7-4-2)22-18(23)20-13-11-16-10-9-14-8-5-12-19-17(14)21-16/h9-10,15H,3-8,11-13H2,1-2H3,(H,19,21)(H2,20,22,23)
InChIKeyDNJHNRONNJVYQC-UHFFFAOYSA-N
MW334.53 g/mol
LogP3.42
Rot. Bonds8

About 1-heptan-4-yl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea

1-heptan-4-yl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea (PubChem CID 142418911) has the molecular formula C18H30N4S and a molecular weight of 334.53 g/mol. Its IUPAC name is 1-heptan-4-yl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-heptan-4-yl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea
PubChem CID142418911
Molecular FormulaC18H30N4S
Molecular Weight334.53 g/mol
Exact Mass334.22
IUPAC Name1-heptan-4-yl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea
SMILESCCCC(CCC)NC(=S)NCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C18H30N4S/c1-3-6-15(7-4-2)22-18(23)20-13-11-16-10-9-14-8-5-12-19-17(14)21-16/h9-10,15H,3-8,11-13H2,1-2H3,(H,19,21)(H2,20,22,23)
InChIKeyDNJHNRONNJVYQC-UHFFFAOYSA-N
XLogP3.42
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanamine
CID 68525783
tert-butyl N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]carbamate
CID 54085210
1-(4-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887059
1-(cyclopropylmethyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590224
1-[2-(4-methoxyphenyl)ethyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590344
1-(3,5-dimethoxyphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590396
N-ethyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-amine
CID 154031401
7-(9,9-difluoro-5-methylidenenonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 139473684
7-ethyl-1,2,3,4-tetrahydro-1,8-naphthyridine;molecular hydrogen
CID 176962671
2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethanol
CID 21054357
7-(2-ethylbutyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 177029071
1-(2-propan-2-yloxyphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590430

Frequently Asked Questions

What is the IUPAC name of 1-heptan-4-yl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea?
The IUPAC name of 1-heptan-4-yl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea (CID 142418911) is 1-heptan-4-yl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-heptan-4-yl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea?
The canonical SMILES for 1-heptan-4-yl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea is CCCC(CCC)NC(=S)NCCc1ccc2c(n1)NCCC2.
What is the InChIKey of 1-heptan-4-yl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea?
The InChIKey is DNJHNRONNJVYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4S/c1-3-6-15(7-4-2)22-18(23)20-13-11-16-10-9-14-8-5-12-19-17(14)21-16/h9-10,15H,3-8,11-13H2,1-2H3,(H,19,21)(H2,20,22,23).
What are the key properties of 1-heptan-4-yl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea?
1-heptan-4-yl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea has a molecular weight of 334.53 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-4-yl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea is sourced from PubChem (CID 142418911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).