[(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea

C8H12N6O2S — CID 54510397

IUPAC[(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea
SMILESCCCn1c(C=NNC(N)=S)cnc1[N+](=O)[O-]
InChIInChI=1S/C8H12N6O2S/c1-2-3-13-6(5-11-12-7(9)17)4-10-8(13)14(15)16/h4-5H,2-3H2,1H3,(H3,9,12,17)
InChIKeyYIRRYBNVPOJMAH-UHFFFAOYSA-N
MW256.29 g/mol
LogP0.37
Rot. Bonds5

About [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea

[(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea (PubChem CID 54510397) has the molecular formula C8H12N6O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea
PubChem CID54510397
Molecular FormulaC8H12N6O2S
Molecular Weight256.29 g/mol
Exact Mass256.07
IUPAC Name[(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea
SMILESCCCn1c(C=NNC(N)=S)cnc1[N+](=O)[O-]
InChIInChI=1S/C8H12N6O2S/c1-2-3-13-6(5-11-12-7(9)17)4-10-8(13)14(15)16/h4-5H,2-3H2,1H3,(H3,9,12,17)
InChIKeyYIRRYBNVPOJMAH-UHFFFAOYSA-N
XLogP0.37
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'}

Analyze [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-5-nitroimidazol-1-yl]ethyl acetate
CID 21390859
[(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea
CID 3008054
2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid
CID 177404071
4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide
CID 54611083
[(E)-(4-methyl-3-nitro-2-pyridinyl)methylideneamino]thiourea
CID 10879206
[(3,4-dinitrophenyl)methylideneamino]thiourea
CID 168536343
6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine
CID 88827553
[[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]thiourea
CID 1474841
[(Z)-(1-methylpyrazol-4-yl)methylideneamino]thiourea
CID 51723378
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[(E)-[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 54604457
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxy-6-nitrophenoxy]propanoic acid
CID 168535306

Frequently Asked Questions

What is the IUPAC name of [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea?
The IUPAC name of [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea (CID 54510397) is [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea is CCCn1c(C=NNC(N)=S)cnc1[N+](=O)[O-].
What is the InChIKey of [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea?
The InChIKey is YIRRYBNVPOJMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O2S/c1-2-3-13-6(5-11-12-7(9)17)4-10-8(13)14(15)16/h4-5H,2-3H2,1H3,(H3,9,12,17).
What are the key properties of [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea?
[(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea has a molecular weight of 256.29 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 54510397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).