1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea

C15H18N4S — CID 8538578

IUPAC1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea
SMILESS=C(NCCNc1ccccn1)NCc1ccccc1
InChIInChI=1S/C15H18N4S/c20-15(19-12-13-6-2-1-3-7-13)18-11-10-17-14-8-4-5-9-16-14/h1-9H,10-12H2,(H,16,17)(H2,18,19,20)
InChIKeyBCLYOZLACZZTBR-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.16
Rot. Bonds6

About 1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea

1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea (PubChem CID 8538578) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea
PubChem CID8538578
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea
SMILESS=C(NCCNc1ccccn1)NCc1ccccc1
InChIInChI=1S/C15H18N4S/c20-15(19-12-13-6-2-1-3-7-13)18-11-10-17-14-8-4-5-9-16-14/h1-9H,10-12H2,(H,16,17)(H2,18,19,20)
InChIKeyBCLYOZLACZZTBR-UHFFFAOYSA-N
XLogP2.16
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.16
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-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea
CID 4968462
1-benzyl-3-propylthiourea
CID 12725927
N-[(4-tert-butylphenyl)methyl]pyridin-2-amine
CID 2228895
N,N'-dipyridin-2-ylnonane-1,9-diamine
CID 86213861
1-benzyl-3-undecylthiourea
CID 19651318
N-(2-benzylsulfanylethyl)pyridin-2-amine
CID 102083702
1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076083
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(pyridin-2-ylamino)ethyl]urea
CID 38234865
1-benzyl-3-(3-methoxypropyl)thiourea
CID 19649292
N-(2-fluoroethyl)pyridin-2-amine
CID 23204810
N-benzyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 90740224

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea?
The IUPAC name of 1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea (CID 8538578) is 1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea?
The canonical SMILES for 1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea is S=C(NCCNc1ccccn1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea?
The InChIKey is BCLYOZLACZZTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c20-15(19-12-13-6-2-1-3-7-13)18-11-10-17-14-8-4-5-9-16-14/h1-9H,10-12H2,(H,16,17)(H2,18,19,20).
What are the key properties of 1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea?
1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea has a molecular weight of 286.40 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea is sourced from PubChem (CID 8538578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).