N-[(1H-indole-3-carbonylamino)carbamothioyl]-4-methoxy-3-nitrobenzamide

C18H15N5O5S — CID 3660311

IUPACN-[(1H-indole-3-carbonylamino)carbamothioyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)c2c[nH]c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O5S/c1-28-15-7-6-10(8-14(15)23(26)27)16(24)20-18(29)22-21-17(25)12-9-19-13-5-3-2-4-11(12)13/h2-9,19H,1H3,(H,21,25)(H2,20,22,24,29)
InChIKeyFYFJBUXKPMMDCM-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.03
Rot. Bonds4

About N-[(1H-indole-3-carbonylamino)carbamothioyl]-4-methoxy-3-nitrobenzamide

N-[(1H-indole-3-carbonylamino)carbamothioyl]-4-methoxy-3-nitrobenzamide (PubChem CID 3660311) has the molecular formula C18H15N5O5S and a molecular weight of 413.42 g/mol. Its IUPAC name is N-[(1H-indole-3-carbonylamino)carbamothioyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1H-indole-3-carbonylamino)carbamothioyl]-4-methoxy-3-nitrobenzamide
PubChem CID3660311
Molecular FormulaC18H15N5O5S
Molecular Weight413.42 g/mol
Exact Mass413.08
IUPAC NameN-[(1H-indole-3-carbonylamino)carbamothioyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)c2c[nH]c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O5S/c1-28-15-7-6-10(8-14(15)23(26)27)16(24)20-18(29)22-21-17(25)12-9-19-13-5-3-2-4-11(12)13/h2-9,19H,1H3,(H,21,25)(H2,20,22,24,29)
InChIKeyFYFJBUXKPMMDCM-UHFFFAOYSA-N
XLogP2.03
TPSA138.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
N'-(3,4,5-trimethoxybenzoyl)-1H-indole-3-carbohydrazide
CID 30455105
3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide
CID 4502347
N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139342
4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621
N'-(4-chloro-2-nitrobenzoyl)-1H-indole-3-carbohydrazide
CID 30145216
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2278653
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate
CID 30455774
N'-(3-chloro-4,5-dimethoxybenzoyl)-1H-indole-3-carbohydrazide
CID 30455952
3,4-dimethoxy-N'-(2-nitrobenzoyl)benzohydrazide
CID 3120163

Frequently Asked Questions

What is the IUPAC name of N-[(1H-indole-3-carbonylamino)carbamothioyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[(1H-indole-3-carbonylamino)carbamothioyl]-4-methoxy-3-nitrobenzamide (CID 3660311) is N-[(1H-indole-3-carbonylamino)carbamothioyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(1H-indole-3-carbonylamino)carbamothioyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[(1H-indole-3-carbonylamino)carbamothioyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NC(=S)NNC(=O)c2c[nH]c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1H-indole-3-carbonylamino)carbamothioyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is FYFJBUXKPMMDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O5S/c1-28-15-7-6-10(8-14(15)23(26)27)16(24)20-18(29)22-21-17(25)12-9-19-13-5-3-2-4-11(12)13/h2-9,19H,1H3,(H,21,25)(H2,20,22,24,29).
What are the key properties of N-[(1H-indole-3-carbonylamino)carbamothioyl]-4-methoxy-3-nitrobenzamide?
N-[(1H-indole-3-carbonylamino)carbamothioyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 413.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1H-indole-3-carbonylamino)carbamothioyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 3660311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).