1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea

C18H14Cl2N4S — CID 86082273

IUPAC1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea
SMILESS=C(NCc1cccnc1-c1cccnc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2N4S/c19-14-6-1-7-15(16(14)20)24-18(25)23-11-13-5-3-9-22-17(13)12-4-2-8-21-10-12/h1-10H,11H2,(H2,23,24,25)
InChIKeyNHLIRWWAMQRJNO-UHFFFAOYSA-N
MW389.31 g/mol
LogP4.94
Rot. Bonds4

About 1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea

1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea (PubChem CID 86082273) has the molecular formula C18H14Cl2N4S and a molecular weight of 389.31 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea
PubChem CID86082273
Molecular FormulaC18H14Cl2N4S
Molecular Weight389.31 g/mol
Exact Mass388.03
IUPAC Name1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea
SMILESS=C(NCc1cccnc1-c1cccnc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2N4S/c19-14-6-1-7-15(16(14)20)24-18(25)23-11-13-5-3-9-22-17(13)12-4-2-8-21-10-12/h1-10H,11H2,(H2,23,24,25)
InChIKeyNHLIRWWAMQRJNO-UHFFFAOYSA-N
XLogP4.94
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea
CID 87505496
1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea
CID 87506288
1-[(4-chlorophenyl)methyl]-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]urea
CID 91817173
(E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide
CID 117055104
1-(2,3-dichlorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649544
1-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea
CID 87505264
1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076066
1-[(2-chlorophenyl)methyl]-3-naphthalen-1-ylthiourea
CID 19650053
N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 91817167
2-(2,3-dichloroanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 108999597
1-(2,3-dichlorophenyl)-3-pyridin-3-ylurea
CID 51062925
1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea
CID 87505512

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea (CID 86082273) is 1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea is S=C(NCc1cccnc1-c1cccnc1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea?
The InChIKey is NHLIRWWAMQRJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4S/c19-14-6-1-7-15(16(14)20)24-18(25)23-11-13-5-3-9-22-17(13)12-4-2-8-21-10-12/h1-10H,11H2,(H2,23,24,25).
What are the key properties of 1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea?
1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea has a molecular weight of 389.31 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea is sourced from PubChem (CID 86082273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).