1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea

C15H16ClN3S — CID 2726728

IUPAC1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCNC(=S)N(Cc1ccc(Cl)cc1)Cc1cccnc1
InChIInChI=1S/C15H16ClN3S/c1-17-15(20)19(11-13-3-2-8-18-9-13)10-12-4-6-14(16)7-5-12/h2-9H,10-11H2,1H3,(H,17,20)
InChIKeyPAIVWVULROWTFI-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.24
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea

1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 2726728) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
PubChem CID2726728
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCNC(=S)N(Cc1ccc(Cl)cc1)Cc1cccnc1
InChIInChI=1S/C15H16ClN3S/c1-17-15(20)19(11-13-3-2-8-18-9-13)10-12-4-6-14(16)7-5-12/h2-9H,10-11H2,1H3,(H,17,20)
InChIKeyPAIVWVULROWTFI-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
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

3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4160320
1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea
CID 17369190
1-[(2-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)urea
CID 692924
3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 17132732
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17369601
1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea
CID 17387781
1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3504371
1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 2726719
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4089369
1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea
CID 3595130

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea (CID 2726728) is 1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea is CNC(=S)N(Cc1ccc(Cl)cc1)Cc1cccnc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is PAIVWVULROWTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-17-15(20)19(11-13-3-2-8-18-9-13)10-12-4-6-14(16)7-5-12/h2-9H,10-11H2,1H3,(H,17,20).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea?
1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 305.83 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 2726728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).