1-[(2-ethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea

C17H18N4O2S — CID 17270333

IUPAC1-[(2-ethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCCn1nccc1CNC(=S)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C17H18N4O2S/c1-3-21-13(6-7-19-21)10-18-17(24)20-12-4-5-14-11(2)8-16(22)23-15(14)9-12/h4-9H,3,10H2,1-2H3,(H2,18,20,24)
InChIKeyXOSKHAKQOIGOCN-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.80
Rot. Bonds4

About 1-[(2-ethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea

1-[(2-ethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea (PubChem CID 17270333) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[(2-ethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea.

Molecular Properties

Compound Name1-[(2-ethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
PubChem CID17270333
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-[(2-ethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCCn1nccc1CNC(=S)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C17H18N4O2S/c1-3-21-13(6-7-19-21)10-18-17(24)20-12-4-5-14-11(2)8-16(22)23-15(14)9-12/h4-9H,3,10H2,1-2H3,(H2,18,20,24)
InChIKeyXOSKHAKQOIGOCN-UHFFFAOYSA-N
XLogP2.80
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-2-oxo-2H-chromen-7-yl)-N'-(3-pyridinylmethyl)thiourea
CID 971374
2-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-(4-methyl-2-oxo-2H-chromen-7-yl)hydrazinecarbothioamide
CID 2209136
7-[4-(Anilinomethyl)triazol-1-yl]-4-methylchromen-2-one
CID 122192682
1-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1H-pyrazole-5-carboxamide
CID 6467183
1-(4-Methyl-2-oxo-1-benzopyran-7-yl)-3-(2-pyridinylmethyl)thiourea
CID 970707
1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 4078202
3-Fluoro-4-methyl-7-(1h-pyrazol-1-yl)-2h-chromen-2-one
CID 137321294
1-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-3-(4-methyl-2-oxo-2H-chromen-7-yl)thiourea
CID 2955036
4-Methyl-7-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]chromen-2-one
CID 117618921
(E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide
CID 1017815
3-(1-ethyl-1H-pyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]acrylamide
CID 1224552
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 4766517

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The IUPAC name of 1-[(2-ethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea (CID 17270333) is 1-[(2-ethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea.
What is the SMILES notation for 1-[(2-ethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The canonical SMILES for 1-[(2-ethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea is CCn1nccc1CNC(=S)Nc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 1-[(2-ethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The InChIKey is XOSKHAKQOIGOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-3-21-13(6-7-19-21)10-18-17(24)20-12-4-5-14-11(2)8-16(22)23-15(14)9-12/h4-9H,3,10H2,1-2H3,(H2,18,20,24).
What are the key properties of 1-[(2-ethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
1-[(2-ethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea has a molecular weight of 342.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea is sourced from PubChem (CID 17270333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).