1-(5-chloro-2-oxo-1H-pyrazin-3-yl)-3-(1-ethylpiperidin-3-yl)thiourea

C12H18ClN5OS — CID 175585975

IUPAC1-(5-chloro-2-oxo-1H-pyrazin-3-yl)-3-(1-ethylpiperidin-3-yl)thiourea
SMILESCCN1CCCC(NC(=S)Nc2nc(Cl)c[nH]c2=O)C1
InChIInChI=1S/C12H18ClN5OS/c1-2-18-5-3-4-8(7-18)15-12(20)17-10-11(19)14-6-9(13)16-10/h6,8H,2-5,7H2,1H3,(H,14,19)(H2,15,16,17,20)
InChIKeyBLFPLGFDJROZMM-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.19
Rot. Bonds3

About 1-(5-chloro-2-oxo-1H-pyrazin-3-yl)-3-(1-ethylpiperidin-3-yl)thiourea

1-(5-chloro-2-oxo-1H-pyrazin-3-yl)-3-(1-ethylpiperidin-3-yl)thiourea (PubChem CID 175585975) has the molecular formula C12H18ClN5OS and a molecular weight of 315.83 g/mol. Its IUPAC name is 1-(5-chloro-2-oxo-1H-pyrazin-3-yl)-3-(1-ethylpiperidin-3-yl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-oxo-1H-pyrazin-3-yl)-3-(1-ethylpiperidin-3-yl)thiourea
PubChem CID175585975
Molecular FormulaC12H18ClN5OS
Molecular Weight315.83 g/mol
Exact Mass315.09
IUPAC Name1-(5-chloro-2-oxo-1H-pyrazin-3-yl)-3-(1-ethylpiperidin-3-yl)thiourea
SMILESCCN1CCCC(NC(=S)Nc2nc(Cl)c[nH]c2=O)C1
InChIInChI=1S/C12H18ClN5OS/c1-2-18-5-3-4-8(7-18)15-12(20)17-10-11(19)14-6-9(13)16-10/h6,8H,2-5,7H2,1H3,(H,14,19)(H2,15,16,17,20)
InChIKeyBLFPLGFDJROZMM-UHFFFAOYSA-N
XLogP1.19
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea
CID 170156928
1-(3,4-dichlorophenyl)-3-(1-ethylpiperidin-3-yl)urea
CID 47349344
N-(1-ethylpiperidin-3-yl)-2-oxo-1H-pyridine-4-carboxamide
CID 103765277
1-cyclopentyl-3-(1-ethylpiperidin-3-yl)urea
CID 115589989
1-cyclopropyl-3-(1-ethylpiperidin-3-yl)urea
CID 115589816
5-chloro-4-N-(1-ethylpiperidin-3-yl)pyrimidine-2,4-diamine
CID 80800762
N-(1-ethylpiperidin-3-yl)-4-oxo-1H-pyridine-3-carboxamide
CID 114039106
N-(1-ethylpiperidin-3-yl)-6-fluoropyridine-2-carboxamide
CID 113323521
2-bromo-N-(1-ethylpiperidin-3-yl)propanamide
CID 107904785
2-hydroxyethyl N-(1-ethylpiperidin-3-yl)carbamate
CID 79348890
2-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidine-4-carbothioamide
CID 107546898
2-[(1-ethylpiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid
CID 63114425

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-oxo-1H-pyrazin-3-yl)-3-(1-ethylpiperidin-3-yl)thiourea?
The IUPAC name of 1-(5-chloro-2-oxo-1H-pyrazin-3-yl)-3-(1-ethylpiperidin-3-yl)thiourea (CID 175585975) is 1-(5-chloro-2-oxo-1H-pyrazin-3-yl)-3-(1-ethylpiperidin-3-yl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-oxo-1H-pyrazin-3-yl)-3-(1-ethylpiperidin-3-yl)thiourea?
The canonical SMILES for 1-(5-chloro-2-oxo-1H-pyrazin-3-yl)-3-(1-ethylpiperidin-3-yl)thiourea is CCN1CCCC(NC(=S)Nc2nc(Cl)c[nH]c2=O)C1.
What is the InChIKey of 1-(5-chloro-2-oxo-1H-pyrazin-3-yl)-3-(1-ethylpiperidin-3-yl)thiourea?
The InChIKey is BLFPLGFDJROZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5OS/c1-2-18-5-3-4-8(7-18)15-12(20)17-10-11(19)14-6-9(13)16-10/h6,8H,2-5,7H2,1H3,(H,14,19)(H2,15,16,17,20).
What are the key properties of 1-(5-chloro-2-oxo-1H-pyrazin-3-yl)-3-(1-ethylpiperidin-3-yl)thiourea?
1-(5-chloro-2-oxo-1H-pyrazin-3-yl)-3-(1-ethylpiperidin-3-yl)thiourea has a molecular weight of 315.83 g/mol, XLogP of 1.19, 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-oxo-1H-pyrazin-3-yl)-3-(1-ethylpiperidin-3-yl)thiourea is sourced from PubChem (CID 175585975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).