3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea

C14H17N5O3S — CID 135838810

IUPAC3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea
SMILESCCCCNC(=S)N(C)/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H17N5O3S/c1-3-4-7-15-14(23)18(2)17-12-10-8-9(19(21)22)5-6-11(10)16-13(12)20/h5-6,8H,3-4,7H2,1-2H3,(H,15,23)(H,16,17,20)
InChIKeyYBKNNMXXZCQZOU-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.86
Rot. Bonds5

About 3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea

3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea (PubChem CID 135838810) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea.

Molecular Properties

Compound Name3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea
PubChem CID135838810
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Name3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea
SMILESCCCCNC(=S)N(C)/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H17N5O3S/c1-3-4-7-15-14(23)18(2)17-12-10-8-9(19(21)22)5-6-11(10)16-13(12)20/h5-6,8H,3-4,7H2,1-2H3,(H,15,23)(H,16,17,20)
InChIKeyYBKNNMXXZCQZOU-UHFFFAOYSA-N
XLogP1.86
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one
CID 135799773
3-[benzyl(phenyl)hydrazinylidene]-5-nitro-1H-indol-2-one
CID 135420626
3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one
CID 135472416
3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one
CID 172639983
1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate
CID 8675667
2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 141183816
1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
CID 8789019
3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one
CID 135412395
2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile
CID 3374314
2-(butylcarbamoyl)-5-nitrobenzoic acid
CID 110839262

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea?
The IUPAC name of 3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea (CID 135838810) is 3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea.
What is the SMILES notation for 3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea?
The canonical SMILES for 3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea is CCCCNC(=S)N(C)/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea?
The InChIKey is YBKNNMXXZCQZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-3-4-7-15-14(23)18(2)17-12-10-8-9(19(21)22)5-6-11(10)16-13(12)20/h5-6,8H,3-4,7H2,1-2H3,(H,15,23)(H,16,17,20).
What are the key properties of 3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea?
3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea has a molecular weight of 335.39 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea is sourced from PubChem (CID 135838810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).