1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea

C10H13N3O2S — CID 141036087

IUPAC1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea
SMILESCNC(=S)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N3O2S/c1-11-10(16)12-7-6-8-2-4-9(5-3-8)13(14)15/h2-5H,6-7H2,1H3,(H2,11,12,16)
InChIKeyVWYOGTBLJCRKPA-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.23
Rot. Bonds4

About 1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea

1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea (PubChem CID 141036087) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea
PubChem CID141036087
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea
SMILESCNC(=S)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N3O2S/c1-11-10(16)12-7-6-8-2-4-9(5-3-8)13(14)15/h2-5H,6-7H2,1H3,(H2,11,12,16)
InChIKeyVWYOGTBLJCRKPA-UHFFFAOYSA-N
XLogP1.23
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(4-nitrophenyl)ethylthiourea
CID 24973175
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451
2-(methylamino)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61219292
N-[2-(4-nitrophenyl)ethyl]pentanamide
CID 110294427
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715
2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
CID 114898168
propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate
CID 139655382
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-amino-N-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65464485
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea (CID 141036087) is 1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea is CNC(=S)NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea?
The InChIKey is VWYOGTBLJCRKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-11-10(16)12-7-6-8-2-4-9(5-3-8)13(14)15/h2-5H,6-7H2,1H3,(H2,11,12,16).
What are the key properties of 1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea?
1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea has a molecular weight of 239.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea is sourced from PubChem (CID 141036087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).