3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)thiourea

C15H16ClN3S — CID 714726

IUPAC3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)thiourea
SMILESCCN(Cc1ccncc1)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3S/c1-2-19(11-12-7-9-17-10-8-12)15(20)18-14-5-3-13(16)4-6-14/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyXJTNJSDPZYNPNX-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.95
Rot. Bonds4

About 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)thiourea

3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 714726) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)thiourea
PubChem CID714726
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)thiourea
SMILESCCN(Cc1ccncc1)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3S/c1-2-19(11-12-7-9-17-10-8-12)15(20)18-14-5-3-13(16)4-6-14/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyXJTNJSDPZYNPNX-UHFFFAOYSA-N
XLogP3.95
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 3676263
CID 3676263
CID 972361
CID 972361
CID 677052
CID 677052
CID 2807326
CID 2807326
CID 2804545
CID 2804545
CID 3001133
CID 3001133
CID 2726729
CID 2726729
CID 715438
CID 715438
CID 969886
CID 969886
CID 972091
CID 972091
CID 2730003
CID 2730003
CID 2730107
CID 2730107

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)thiourea (CID 714726) is 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)thiourea is CCN(Cc1ccncc1)C(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is XJTNJSDPZYNPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-2-19(11-12-7-9-17-10-8-12)15(20)18-14-5-3-13(16)4-6-14/h3-10H,2,11H2,1H3,(H,18,20).
What are the key properties of 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)thiourea?
3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 305.83 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 714726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).