N-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide

C19H23N3O4S — CID 4634599

IUPACN-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4S/c1-26-16-3-2-14(7-15(16)22(24)25)17(23)20-18(27)21-19-8-11-4-12(9-19)6-13(5-11)10-19/h2-3,7,11-13H,4-6,8-10H2,1H3,(H2,20,21,23,27)
InChIKeyLZMHQUATCBNPIH-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.18
Rot. Bonds4

About N-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide

N-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide (PubChem CID 4634599) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide
PubChem CID4634599
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC NameN-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4S/c1-26-16-3-2-14(7-15(16)22(24)25)17(23)20-18(27)21-19-8-11-4-12(9-19)6-13(5-11)10-19/h2-3,7,11-13H,4-6,8-10H2,1H3,(H2,20,21,23,27)
InChIKeyLZMHQUATCBNPIH-UHFFFAOYSA-N
XLogP3.18
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139342
4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide
CID 2901469
N-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide
CID 17314085
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139335
ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2278653
1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81163964
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide
CID 23849497
4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1422346
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 5034747

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide (CID 4634599) is N-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide?
The InChIKey is LZMHQUATCBNPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-26-16-3-2-14(7-15(16)22(24)25)17(23)20-18(27)21-19-8-11-4-12(9-19)6-13(5-11)10-19/h2-3,7,11-13H,4-6,8-10H2,1H3,(H2,20,21,23,27).
What are the key properties of N-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide?
N-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide has a molecular weight of 389.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamothioyl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 4634599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).