N-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide

C22H21N5O2S — CID 10598173

IUPACN-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide
SMILESCc1cccc(NC(=S)NNC(=O)c2ccc(NC(=O)c3cccnc3)cc2)c1C
InChIInChI=1S/C22H21N5O2S/c1-14-5-3-7-19(15(14)2)25-22(30)27-26-21(29)16-8-10-18(11-9-16)24-20(28)17-6-4-12-23-13-17/h3-13H,1-2H3,(H,24,28)(H,26,29)(H2,25,27,30)
InChIKeyJGQFQDDTBATPJO-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.58
Rot. Bonds4

About N-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide

N-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide (PubChem CID 10598173) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide
PubChem CID10598173
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide
SMILESCc1cccc(NC(=S)NNC(=O)c2ccc(NC(=O)c3cccnc3)cc2)c1C
InChIInChI=1S/C22H21N5O2S/c1-14-5-3-7-19(15(14)2)25-22(30)27-26-21(29)16-8-10-18(11-9-16)24-20(28)17-6-4-12-23-13-17/h3-13H,1-2H3,(H,24,28)(H,26,29)(H2,25,27,30)
InChIKeyJGQFQDDTBATPJO-UHFFFAOYSA-N
XLogP3.58
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873617
1-(4-chloro-2-methylphenyl)-3-(pyridine-3-carbonylamino)thiourea
CID 1490574
N-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide
CID 930177
N-(4-acetamidophenyl)pyridine-3-carboxamide
CID 766053
N-[4-(propan-2-ylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 26157561
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
CID 112984500
N-(3-benzamido-4-methylphenyl)pyridine-3-carboxamide
CID 6486649
1-N-(4-acetylphenyl)-3-N-(2,3-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057272
N-(3-chloro-2-methylphenyl)pyridine-3-carboxamide;hydrochloride
CID 110756419
N-[3-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]pyridine-3-carboxamide
CID 78863694
N-[4-[(pyridine-3-carbonylamino)carbamoyl]phenyl]thiophene-2-carboxamide
CID 9324552
1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873618

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide (CID 10598173) is N-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide is Cc1cccc(NC(=S)NNC(=O)c2ccc(NC(=O)c3cccnc3)cc2)c1C.
What is the InChIKey of N-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide?
The InChIKey is JGQFQDDTBATPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-14-5-3-7-19(15(14)2)25-22(30)27-26-21(29)16-8-10-18(11-9-16)24-20(28)17-6-4-12-23-13-17/h3-13H,1-2H3,(H,24,28)(H,26,29)(H2,25,27,30).
What are the key properties of N-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide?
N-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 3.58, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 10598173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).