1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea

C18H18N6O6S — CID 2956469

IUPAC1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCOc1nn(C(C)C(=O)NNC(=S)Nc2ccc3c(C)cc(=O)oc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N6O6S/c1-9-6-15(25)30-14-7-11(4-5-12(9)14)19-18(31)21-20-16(26)10(2)23-8-13(24(27)28)17(22-23)29-3/h4-8,10H,1-3H3,(H,20,26)(H2,19,21,31)
InChIKeyMCMRBPXVRRSZTQ-UHFFFAOYSA-N
MW446.45 g/mol
LogP1.79
Rot. Bonds5

About 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea

1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea (PubChem CID 2956469) has the molecular formula C18H18N6O6S and a molecular weight of 446.45 g/mol. Its IUPAC name is 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea.

Molecular Properties

Compound Name1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
PubChem CID2956469
Molecular FormulaC18H18N6O6S
Molecular Weight446.45 g/mol
Exact Mass446.10
IUPAC Name1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCOc1nn(C(C)C(=O)NNC(=S)Nc2ccc3c(C)cc(=O)oc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N6O6S/c1-9-6-15(25)30-14-7-11(4-5-12(9)14)19-18(31)21-20-16(26)10(2)23-8-13(24(27)28)17(22-23)29-3/h4-8,10H,1-3H3,(H,20,26)(H2,19,21,31)
InChIKeyMCMRBPXVRRSZTQ-UHFFFAOYSA-N
XLogP1.79
TPSA153.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 4688782
1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
CID 2206819
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528260
1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 2955514
methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate
CID 42561442
1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
CID 19655624
(2S)-N-(4-methyl-2-oxochromen-7-yl)-2-(4-nitrophenoxy)propanamide
CID 94332276
2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide
CID 19528152
1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 1297899
1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 17297796
(2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 841151
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 2955036

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The IUPAC name of 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea (CID 2956469) is 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea.
What is the SMILES notation for 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The canonical SMILES for 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea is COc1nn(C(C)C(=O)NNC(=S)Nc2ccc3c(C)cc(=O)oc3c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The InChIKey is MCMRBPXVRRSZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O6S/c1-9-6-15(25)30-14-7-11(4-5-12(9)14)19-18(31)21-20-16(26)10(2)23-8-13(24(27)28)17(22-23)29-3/h4-8,10H,1-3H3,(H,20,26)(H2,19,21,31).
What are the key properties of 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea has a molecular weight of 446.45 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea is sourced from PubChem (CID 2956469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).