1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea

C13H21N5O2S — CID 8600444

IUPAC1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea
SMILESCN(C)CCNC(=S)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N5O2S/c1-17(2)10-9-16-13(21)15-8-7-14-11-3-5-12(6-4-11)18(19)20/h3-6,14H,7-10H2,1-2H3,(H2,15,16,21)
InChIKeyVNPCOQZANFREOE-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.03
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea

1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea (PubChem CID 8600444) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea
PubChem CID8600444
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea
SMILESCN(C)CCNC(=S)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N5O2S/c1-17(2)10-9-16-13(21)15-8-7-14-11-3-5-12(6-4-11)18(19)20/h3-6,14H,7-10H2,1-2H3,(H2,15,16,21)
InChIKeyVNPCOQZANFREOE-UHFFFAOYSA-N
XLogP1.03
TPSA82.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]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-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea
CID 8600440
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
N-[3-(dimethylamino)propyl]-N'-(4-nitrophenyl)oxamide
CID 7584694
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334
N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
CID 58794849
N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide
CID 111212161
1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
CID 8657617
3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308454
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474026
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide
CID 19578449
1-[2-(4-nitroanilino)ethyl]-2-propylguanidine
CID 111033963

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea (CID 8600444) is 1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea is CN(C)CCNC(=S)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea?
The InChIKey is VNPCOQZANFREOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-17(2)10-9-16-13(21)15-8-7-14-11-3-5-12(6-4-11)18(19)20/h3-6,14H,7-10H2,1-2H3,(H2,15,16,21).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea?
1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea has a molecular weight of 311.41 g/mol, XLogP of 1.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea is sourced from PubChem (CID 8600444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).