3-(2,3-dimethylphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea

C19H25N3S — CID 3456697

IUPAC3-(2,3-dimethylphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea
SMILESCc1cccc(NC(=S)N(CCc2ccncc2)C(C)C)c1C
InChIInChI=1S/C19H25N3S/c1-14(2)22(13-10-17-8-11-20-12-9-17)19(23)21-18-7-5-6-15(3)16(18)4/h5-9,11-12,14H,10,13H2,1-4H3,(H,21,23)
InChIKeyFNXFDCBKYAVFMF-UHFFFAOYSA-N
MW327.50 g/mol
LogP4.35
Rot. Bonds5

About 3-(2,3-dimethylphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea

3-(2,3-dimethylphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea (PubChem CID 3456697) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea
PubChem CID3456697
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC Name3-(2,3-dimethylphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea
SMILESCc1cccc(NC(=S)N(CCc2ccncc2)C(C)C)c1C
InChIInChI=1S/C19H25N3S/c1-14(2)22(13-10-17-8-11-20-12-9-17)19(23)21-18-7-5-6-15(3)16(18)4/h5-9,11-12,14H,10,13H2,1-4H3,(H,21,23)
InChIKeyFNXFDCBKYAVFMF-UHFFFAOYSA-N
XLogP4.35
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea?
The IUPAC name of 3-(2,3-dimethylphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea (CID 3456697) is 3-(2,3-dimethylphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea?
The canonical SMILES for 3-(2,3-dimethylphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea is Cc1cccc(NC(=S)N(CCc2ccncc2)C(C)C)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea?
The InChIKey is FNXFDCBKYAVFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3S/c1-14(2)22(13-10-17-8-11-20-12-9-17)19(23)21-18-7-5-6-15(3)16(18)4/h5-9,11-12,14H,10,13H2,1-4H3,(H,21,23).
What are the key properties of 3-(2,3-dimethylphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea?
3-(2,3-dimethylphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea has a molecular weight of 327.50 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea is sourced from PubChem (CID 3456697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).