1-(5-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea

C16H17ClF2N4S — CID 3001133

IUPAC1-(5-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea
SMILESCN(C)c1cc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C16H17ClF2N4S/c1-23(2)11-7-13(18)12(14(19)8-11)5-6-20-16(24)22-15-4-3-10(17)9-21-15/h3-4,7-9H,5-6H2,1-2H3,(H2,20,21,22,24)
InChIKeyCTKOUWBTBJGZKA-UHFFFAOYSA-N
MW370.86 g/mol
LogP3.61
Rot. Bonds5

About 1-(5-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea

1-(5-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea (PubChem CID 3001133) has the molecular formula C16H17ClF2N4S and a molecular weight of 370.86 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea
PubChem CID3001133
Molecular FormulaC16H17ClF2N4S
Molecular Weight370.86 g/mol
Exact Mass370.08
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea
SMILESCN(C)c1cc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C16H17ClF2N4S/c1-23(2)11-7-13(18)12(14(19)8-11)5-6-20-16(24)22-15-4-3-10(17)9-21-15/h3-4,7-9H,5-6H2,1-2H3,(H2,20,21,22,24)
InChIKeyCTKOUWBTBJGZKA-UHFFFAOYSA-N
XLogP3.61
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea (CID 3001133) is 1-(5-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea is CN(C)c1cc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c(F)c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea?
The InChIKey is CTKOUWBTBJGZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2N4S/c1-23(2)11-7-13(18)12(14(19)8-11)5-6-20-16(24)22-15-4-3-10(17)9-21-15/h3-4,7-9H,5-6H2,1-2H3,(H2,20,21,22,24).
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea?
1-(5-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea has a molecular weight of 370.86 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[2-[4-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea is sourced from PubChem (CID 3001133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).