1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea

C13H13N3O2S2 — CID 8681187

IUPAC1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCN(Cc1cccs1)C(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O2S2/c1-15(9-12-3-2-8-20-12)13(19)14-10-4-6-11(7-5-10)16(17)18/h2-8H,9H2,1H3,(H,14,19)
InChIKeyOLCKCINDOATZDU-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.49
Rot. Bonds4

About 1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea

1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 8681187) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID8681187
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCN(Cc1cccs1)C(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O2S2/c1-15(9-12-3-2-8-20-12)13(19)14-10-4-6-11(7-5-10)16(17)18/h2-8H,9H2,1H3,(H,14,19)
InChIKeyOLCKCINDOATZDU-UHFFFAOYSA-N
XLogP3.49
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylphenyl)-1-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 8681181
2-[bis(thiophen-2-ylmethyl)amino]-N-(4-nitrophenyl)acetamide
CID 8800986
1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea
CID 174381000
1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea
CID 8682932
4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 23104820
1-methyl-3-propan-2-yl-1-(thiophen-2-ylmethyl)thiourea
CID 115570918
1-methyl-3-phenyl-1-(thiophen-2-ylmethyl)urea
CID 27868226
3-(4-fluorophenyl)-1-methyl-1-(thiophen-2-ylmethyl)urea
CID 27868223
3-cyclopropyl-1-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 115570921
1-methyl-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 115570920
2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide
CID 38741321
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 18082243

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 8681187) is 1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea is CN(Cc1cccs1)C(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is OLCKCINDOATZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-15(9-12-3-2-8-20-12)13(19)14-10-4-6-11(7-5-10)16(17)18/h2-8H,9H2,1H3,(H,14,19).
What are the key properties of 1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 307.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 8681187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).