1-(5-chloro-2-methoxyphenyl)-3-(pyridine-3-carbonylamino)thiourea

C14H13ClN4O2S — CID 972336

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(pyridine-3-carbonylamino)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NNC(=O)c1cccnc1
InChIInChI=1S/C14H13ClN4O2S/c1-21-12-5-4-10(15)7-11(12)17-14(22)19-18-13(20)9-3-2-6-16-8-9/h2-8H,1H3,(H,18,20)(H2,17,19,22)
InChIKeyLOENJXIMEGQTNI-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.38
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-3-(pyridine-3-carbonylamino)thiourea

1-(5-chloro-2-methoxyphenyl)-3-(pyridine-3-carbonylamino)thiourea (PubChem CID 972336) has the molecular formula C14H13ClN4O2S and a molecular weight of 336.80 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(pyridine-3-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(pyridine-3-carbonylamino)thiourea
PubChem CID972336
Molecular FormulaC14H13ClN4O2S
Molecular Weight336.80 g/mol
Exact Mass336.04
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(pyridine-3-carbonylamino)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NNC(=O)c1cccnc1
InChIInChI=1S/C14H13ClN4O2S/c1-21-12-5-4-10(15)7-11(12)17-14(22)19-18-13(20)9-3-2-6-16-8-9/h2-8H,1H3,(H,18,20)(H2,17,19,22)
InChIKeyLOENJXIMEGQTNI-UHFFFAOYSA-N
XLogP2.38
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.38
H-Bond Donors ≤ 53
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-(5-Chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 971862
N-(5-chloro-2-methoxyphenyl)-2-(pyridin-2-ylcarbonyl)hydrazinecarboxamide
CID 2955023
N-(5-chloro-2-methoxyphenyl)pyridine-3-carboxamide
CID 767774
1-(2-Methoxyphenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 944118
(E)-3-(4-methoxyphenyl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide
CID 1933039
1-(2-Methoxyphenyl)-3-(pyridine-4-carbonylamino)urea
CID 235079
N-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]pyridine-3-carboxamide
CID 44399381
N'-[2-(4-Chlorophenoxy)acetyl]nicotinohydrazide
CID 686519
1-(3,4-Dichlorophenyl)-3-[(2-phenoxypyridine-3-carbonyl)amino]thiourea
CID 2797691
3-chloro-N'-(pyridine-3-carbonyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride
CID 45261486
2-Amino-N-(5-chloro-2-phenoxyphenyl)nicotinamide
CID 46930319
2-chloro-N-(2-ethoxyphenyl)pyridine-3-carboxamide
CID 4177275

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(pyridine-3-carbonylamino)thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(pyridine-3-carbonylamino)thiourea (CID 972336) is 1-(5-chloro-2-methoxyphenyl)-3-(pyridine-3-carbonylamino)thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(pyridine-3-carbonylamino)thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(pyridine-3-carbonylamino)thiourea is COc1ccc(Cl)cc1NC(=S)NNC(=O)c1cccnc1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(pyridine-3-carbonylamino)thiourea?
The InChIKey is LOENJXIMEGQTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S/c1-21-12-5-4-10(15)7-11(12)17-14(22)19-18-13(20)9-3-2-6-16-8-9/h2-8H,1H3,(H,18,20)(H2,17,19,22).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(pyridine-3-carbonylamino)thiourea?
1-(5-chloro-2-methoxyphenyl)-3-(pyridine-3-carbonylamino)thiourea has a molecular weight of 336.80 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(pyridine-3-carbonylamino)thiourea is sourced from PubChem (CID 972336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).