1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea

C13H12ClN3O3S — CID 27871026

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea
SMILESCN(Cc1ccc(Cl)s1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12ClN3O3S/c1-16(8-11-5-6-12(14)21-11)13(18)15-9-3-2-4-10(7-9)17(19)20/h2-7H,8H2,1H3,(H,15,18)
InChIKeyCIFGHRLVIBTDNT-UHFFFAOYSA-N
MW325.78 g/mol
LogP3.97
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea

1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea (PubChem CID 27871026) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea
PubChem CID27871026
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea
SMILESCN(Cc1ccc(Cl)s1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12ClN3O3S/c1-16(8-11-5-6-12(14)21-11)13(18)15-9-3-2-4-10(7-9)17(19)20/h2-7H,8H2,1H3,(H,15,18)
InChIKeyCIFGHRLVIBTDNT-UHFFFAOYSA-N
XLogP3.97
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 53.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea (CID 27871026) is 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea is CN(Cc1ccc(Cl)s1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea?
The InChIKey is CIFGHRLVIBTDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-16(8-11-5-6-12(14)21-11)13(18)15-9-3-2-4-10(7-9)17(19)20/h2-7H,8H2,1H3,(H,15,18).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea?
1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea has a molecular weight of 325.78 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea is sourced from PubChem (CID 27871026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).