2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide

C9H7Cl3N4O2S — CID 3291335

IUPAC2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
SMILESO=C(NNC(=S)NC(=O)C(Cl)(Cl)Cl)c1ccncc1
InChIInChI=1S/C9H7Cl3N4O2S/c10-9(11,12)7(18)14-8(19)16-15-6(17)5-1-3-13-4-2-5/h1-4H,(H,15,17)(H2,14,16,18,19)
InChIKeyRTYVEPKHBBYQHT-UHFFFAOYSA-N
MW341.61 g/mol
LogP1.09
Rot. Bonds1

About 2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide

2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide (PubChem CID 3291335) has the molecular formula C9H7Cl3N4O2S and a molecular weight of 341.61 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
PubChem CID3291335
Molecular FormulaC9H7Cl3N4O2S
Molecular Weight341.61 g/mol
Exact Mass339.94
IUPAC Name2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
SMILESO=C(NNC(=S)NC(=O)C(Cl)(Cl)Cl)c1ccncc1
InChIInChI=1S/C9H7Cl3N4O2S/c10-9(11,12)7(18)14-8(19)16-15-6(17)5-1-3-13-4-2-5/h1-4H,(H,15,17)(H2,14,16,18,19)
InChIKeyRTYVEPKHBBYQHT-UHFFFAOYSA-N
XLogP1.09
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.61
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
CID 3534444
N-[(pyridine-4-carbonylamino)carbamothioyl]cyclohexanecarboxamide
CID 4507490
4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
CID 5138414
2-chloro-4-methyl-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
CID 3298807
N'-(2,2,2-trifluoroacetyl)pyridine-4-carbohydrazide
CID 571551
N'-(4-chlorobenzoyl)pyridine-4-carbohydrazide
CID 960057
1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea
CID 7299485
1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 5043527
methyl N-(pyridine-4-carbonylamino)carbamodithioate
CID 3000602
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea
CID 134113820
1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea
CID 5021610
2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 3302665

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide (CID 3291335) is 2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide is O=C(NNC(=S)NC(=O)C(Cl)(Cl)Cl)c1ccncc1.
What is the InChIKey of 2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide?
The InChIKey is RTYVEPKHBBYQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3N4O2S/c10-9(11,12)7(18)14-8(19)16-15-6(17)5-1-3-13-4-2-5/h1-4H,(H,15,17)(H2,14,16,18,19).
What are the key properties of 2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide?
2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide has a molecular weight of 341.61 g/mol, XLogP of 1.09, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide is sourced from PubChem (CID 3291335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).