(1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea

C10H12N4O2S — CID 58914629

IUPAC(1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea
SMILESCN(C)/C=N\C(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N4O2S/c1-13(2)7-11-10(17)12-8-3-5-9(6-4-8)14(15)16/h3-7H,1-2H3,(H,12,17)/b11-7-
InChIKeyLLWNNBNTYPXQIS-XFFZJAGNSA-N
MW252.30 g/mol
LogP1.88
Rot. Bonds3

About (1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea

(1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea (PubChem CID 58914629) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is (1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name(1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea
PubChem CID58914629
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name(1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea
SMILESCN(C)/C=N\C(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N4O2S/c1-13(2)7-11-10(17)12-8-3-5-9(6-4-8)14(15)16/h3-7H,1-2H3,(H,12,17)/b11-7-
InChIKeyLLWNNBNTYPXQIS-XFFZJAGNSA-N
XLogP1.88
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)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

1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea
CID 174381000
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea
CID 71390613
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 6864430
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea
CID 141161787
bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine
CID 139194362
N'-(4-hydroxyphenyl)-N'-methyl-N-(4-nitrophenyl)oxamide
CID 108513177
5-methyl-N-(4-nitrophenyl)-1,1-dioxothiophene-2-carboxamide
CID 129320277
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
N,N-dimethyl-4-[(4-nitrobenzoyl)amino]benzamide
CID 4824063

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea?
The IUPAC name of (1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea (CID 58914629) is (1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for (1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea?
The canonical SMILES for (1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea is CN(C)/C=N\C(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea?
The InChIKey is LLWNNBNTYPXQIS-XFFZJAGNSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-13(2)7-11-10(17)12-8-3-5-9(6-4-8)14(15)16/h3-7H,1-2H3,(H,12,17)/b11-7-.
What are the key properties of (1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea?
(1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea has a molecular weight of 252.30 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 58914629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).