[[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea

C13H13ClN6O3S — CID 168534904

IUPAC[[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)cc1Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C13H13ClN6O3S/c1-23-11-3-2-8(5-16-17-13(15)24)4-9(11)6-19-7-10(14)12(18-19)20(21)22/h2-5,7H,6H2,1H3,(H3,15,17,24)
InChIKeyGMYMQZBFFMCNNC-UHFFFAOYSA-N
MW368.81 g/mol
LogP1.67
Rot. Bonds6

About [[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea

[[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea (PubChem CID 168534904) has the molecular formula C13H13ClN6O3S and a molecular weight of 368.81 g/mol. Its IUPAC name is [[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea
PubChem CID168534904
Molecular FormulaC13H13ClN6O3S
Molecular Weight368.81 g/mol
Exact Mass368.05
IUPAC Name[[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)cc1Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C13H13ClN6O3S/c1-23-11-3-2-8(5-16-17-13(15)24)4-9(11)6-19-7-10(14)12(18-19)20(21)22/h2-5,7H,6H2,1H3,(H3,15,17,24)
InChIKeyGMYMQZBFFMCNNC-UHFFFAOYSA-N
XLogP1.67
TPSA120.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.81
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]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

[[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea
CID 168533100
[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532467
1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea
CID 28896229
1-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 6879460
5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403799
ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate
CID 170885327
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 4087721
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3303163
N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-2-methylaniline
CID 4594928
2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine
CID 168590464
dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388302

Frequently Asked Questions

What is the IUPAC name of [[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea?
The IUPAC name of [[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea (CID 168534904) is [[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea is COc1ccc(C=NNC(N)=S)cc1Cn1cc(Cl)c([N+](=O)[O-])n1.
What is the InChIKey of [[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea?
The InChIKey is GMYMQZBFFMCNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6O3S/c1-23-11-3-2-8(5-16-17-13(15)24)4-9(11)6-19-7-10(14)12(18-19)20(21)22/h2-5,7H,6H2,1H3,(H3,15,17,24).
What are the key properties of [[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea?
[[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea has a molecular weight of 368.81 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 168534904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).