1-[2-(2-nitrophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

C12H12N4O2S2 — CID 3001169

IUPAC1-[2-(2-nitrophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESO=[N+]([O-])c1ccccc1CCNC(=S)Nc1nccs1
InChIInChI=1S/C12H12N4O2S2/c17-16(18)10-4-2-1-3-9(10)5-6-13-11(19)15-12-14-7-8-20-12/h1-4,7-8H,5-6H2,(H2,13,14,15,19)
InChIKeyZJQTWNNDEJVWAP-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.58
Rot. Bonds5

About 1-[2-(2-nitrophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

1-[2-(2-nitrophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001169) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-[2-(2-nitrophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(2-nitrophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3001169
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Name1-[2-(2-nitrophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESO=[N+]([O-])c1ccccc1CCNC(=S)Nc1nccs1
InChIInChI=1S/C12H12N4O2S2/c17-16(18)10-4-2-1-3-9(10)5-6-13-11(19)15-12-14-7-8-20-12/h1-4,7-8H,5-6H2,(H2,13,14,15,19)
InChIKeyZJQTWNNDEJVWAP-UHFFFAOYSA-N
XLogP2.58
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-Benzyl-3-thiazol-2-yl-thiourea
CID 700723
LY-73497
CID 3001082
Thiourea, N-(2-(2-azidophenyl)ethyl)-N'-2-thiazolyl-
CID 3001168
2-(4-nitrophenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 2726122
5-[(3-Nitrophenyl)methyl]-1,3-thiazol-2-amine
CID 691969
1-(1-Phenyl-propyl)-3-thiazol-2-yl-thiourea
CID 3003038
4-methyl-3-nitro-N-1,3-thiazol-2-ylbenzenesulfonamide
CID 2836765
2-(2-nitrophenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 694653
2-Nitrobenzaldehyde 1,3-thiazol-2-ylhydrazone
CID 5349991
N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 655793
Urea, N-(4-nitrophenyl)-N'-2-thiazolyl-
CID 325110
(2E,5E)-5-[(4-nitrophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 135783299

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-nitrophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(2-nitrophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3001169) is 1-[2-(2-nitrophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(2-nitrophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(2-nitrophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is O=[N+]([O-])c1ccccc1CCNC(=S)Nc1nccs1.
What is the InChIKey of 1-[2-(2-nitrophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is ZJQTWNNDEJVWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S2/c17-16(18)10-4-2-1-3-9(10)5-6-13-11(19)15-12-14-7-8-20-12/h1-4,7-8H,5-6H2,(H2,13,14,15,19).
What are the key properties of 1-[2-(2-nitrophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(2-nitrophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 308.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-nitrophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).