N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C19H20N4O5S — CID 22776618

IUPACN-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCOc1ccc(O)c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N4O5S/c1-28-13-5-7-17(24)14(11-13)20-19(29)21-18(25)12-4-6-15(16(10-12)23(26)27)22-8-2-3-9-22/h4-7,10-11,24H,2-3,8-9H2,1H3,(H2,20,21,25,29)
InChIKeyARWPBLIFNSDKOQ-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.04
Rot. Bonds5

About N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 22776618) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID22776618
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC NameN-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCOc1ccc(O)c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N4O5S/c1-28-13-5-7-17(24)14(11-13)20-19(29)21-18(25)12-4-6-15(16(10-12)23(26)27)22-8-2-3-9-22/h4-7,10-11,24H,2-3,8-9H2,1H3,(H2,20,21,25,29)
InChIKeyARWPBLIFNSDKOQ-UHFFFAOYSA-N
XLogP3.04
TPSA116.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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

N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103415
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17314124
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22776604
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22779251
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 3408044
N-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17113746
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 22776436
2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 17103439
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2967198
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103391

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 22776618) is N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is COc1ccc(O)c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is ARWPBLIFNSDKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-28-13-5-7-17(24)14(11-13)20-19(29)21-18(25)12-4-6-15(16(10-12)23(26)27)22-8-2-3-9-22/h4-7,10-11,24H,2-3,8-9H2,1H3,(H2,20,21,25,29).
What are the key properties of N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 416.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 22776618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).