1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea

C18H18N4S — CID 4829929

IUPAC1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea
SMILESS=C(NCCNc1cccc2ccccc12)Nc1cccnc1
InChIInChI=1S/C18H18N4S/c23-18(22-15-7-4-10-19-13-15)21-12-11-20-17-9-3-6-14-5-1-2-8-16(14)17/h1-10,13,20H,11-12H2,(H2,21,22,23)
InChIKeyOGBHLAWERJREJS-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.63
Rot. Bonds5

About 1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea

1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea (PubChem CID 4829929) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea
PubChem CID4829929
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea
SMILESS=C(NCCNc1cccc2ccccc12)Nc1cccnc1
InChIInChI=1S/C18H18N4S/c23-18(22-15-7-4-10-19-13-15)21-12-11-20-17-9-3-6-14-5-1-2-8-16(14)17/h1-10,13,20H,11-12H2,(H2,21,22,23)
InChIKeyOGBHLAWERJREJS-UHFFFAOYSA-N
XLogP3.63
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(2-hydroxyethyl)-3-pyridin-3-ylthiourea
CID 21497182
1-[2-(1,10-phenanthrolin-4-ylamino)ethyl]-3-phenylthiourea
CID 122223048
1-[2-(hydroxymethyl)phenyl]-3-pyridin-3-ylthiourea
CID 718371
1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea
CID 2807327
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea
CID 100672338
N,N'-dinaphthalen-1-ylethane-1,2-diamine;dihydrochloride
CID 69046784
1-prop-2-ynyl-3-pyridin-3-ylthiourea
CID 130744162
1-naphthalen-1-yl-3-phenylthiourea
CID 828128
1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19655536
1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea
CID 100698285
1-(2-morpholin-4-ylethyl)-3-pyridin-3-ylthiourea
CID 18286603

Frequently Asked Questions

What is the IUPAC name of 1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea (CID 4829929) is 1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea is S=C(NCCNc1cccc2ccccc12)Nc1cccnc1.
What is the InChIKey of 1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea?
The InChIKey is OGBHLAWERJREJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c23-18(22-15-7-4-10-19-13-15)21-12-11-20-17-9-3-6-14-5-1-2-8-16(14)17/h1-10,13,20H,11-12H2,(H2,21,22,23).
What are the key properties of 1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea?
1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea has a molecular weight of 322.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 4829929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).