1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea

C19H25N3S — CID 134116326

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea
SMILESCC(C)c1cccc(C(C)C)c1NC(=S)NCc1ccncc1
InChIInChI=1S/C19H25N3S/c1-13(2)16-6-5-7-17(14(3)4)18(16)22-19(23)21-12-15-8-10-20-11-9-15/h5-11,13-14H,12H2,1-4H3,(H2,21,22,23)
InChIKeyZMSLAMVAYWXIFF-UHFFFAOYSA-N
MW327.50 g/mol
LogP4.82
Rot. Bonds5

About 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea

1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea (PubChem CID 134116326) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea
PubChem CID134116326
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea
SMILESCC(C)c1cccc(C(C)C)c1NC(=S)NCc1ccncc1
InChIInChI=1S/C19H25N3S/c1-13(2)16-6-5-7-17(14(3)4)18(16)22-19(23)21-12-15-8-10-20-11-9-15/h5-11,13-14H,12H2,1-4H3,(H2,21,22,23)
InChIKeyZMSLAMVAYWXIFF-UHFFFAOYSA-N
XLogP4.82
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-2-ylmethyl)thiourea
CID 134113662
N-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963768
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea
CID 134113820
1-methyl-3-(pyridin-4-ylmethyl)thiourea
CID 2725230
1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea
CID 3537256
2-[2,6-di(propan-2-yl)anilino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259214
1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea
CID 2807327
N-[2,6-di(propan-2-yl)phenyl]-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307573
1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 58752930
1-(3,4-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687858
1-(1-methoxypropan-2-yl)-3-(pyridin-4-ylmethyl)thiourea
CID 115570382
2-(2-methyl-6-propan-2-ylanilino)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
CID 109172019

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea (CID 134116326) is 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea is CC(C)c1cccc(C(C)C)c1NC(=S)NCc1ccncc1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea?
The InChIKey is ZMSLAMVAYWXIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3S/c1-13(2)16-6-5-7-17(14(3)4)18(16)22-19(23)21-12-15-8-10-20-11-9-15/h5-11,13-14H,12H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea?
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea has a molecular weight of 327.50 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 134116326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).