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

C19H24N4OS — CID 134113820

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea
SMILESCC(C)c1cccc(C(C)C)c1NC(=S)NNC(=O)c1ccncc1
InChIInChI=1S/C19H24N4OS/c1-12(2)15-6-5-7-16(13(3)4)17(15)21-19(25)23-22-18(24)14-8-10-20-11-9-14/h5-13H,1-4H3,(H,22,24)(H2,21,23,25)
InChIKeyCPEVJEKIOBYXRS-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.96
Rot. Bonds4

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

1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea (PubChem CID 134113820) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea
PubChem CID134113820
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea
SMILESCC(C)c1cccc(C(C)C)c1NC(=S)NNC(=O)c1ccncc1
InChIInChI=1S/C19H24N4OS/c1-12(2)15-6-5-7-16(13(3)4)17(15)21-19(25)23-22-18(24)14-8-10-20-11-9-14/h5-13H,1-4H3,(H,22,24)(H2,21,23,25)
InChIKeyCPEVJEKIOBYXRS-UHFFFAOYSA-N
XLogP3.96
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 134116326
1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea
CID 7299485
N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 709320
4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
CID 5138414
1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 5043527
N-[2,6-di(propan-2-yl)phenyl]benzamide;hydroiodide
CID 175991462
methyl N-(pyridine-4-carbonylamino)carbamodithioate
CID 3000602
1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 86572691
2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 3291335
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
N'-[(2R)-2-aminopropanoyl]pyridine-4-carbohydrazide
CID 24838770
1-(3,4-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687858

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea (CID 134113820) is 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea is CC(C)c1cccc(C(C)C)c1NC(=S)NNC(=O)c1ccncc1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea?
The InChIKey is CPEVJEKIOBYXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-12(2)15-6-5-7-16(13(3)4)17(15)21-19(25)23-22-18(24)14-8-10-20-11-9-14/h5-13H,1-4H3,(H,22,24)(H2,21,23,25).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea?
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea has a molecular weight of 356.50 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea is sourced from PubChem (CID 134113820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).