1-(2-chloroethyl)-1-[(4-chlorothiophen-3-yl)methyl]urea

C8H10Cl2N2OS — CID 141054218

IUPAC1-(2-chloroethyl)-1-[(4-chlorothiophen-3-yl)methyl]urea
SMILESNC(=O)N(CCCl)Cc1cscc1Cl
InChIInChI=1S/C8H10Cl2N2OS/c9-1-2-12(8(11)13)3-6-4-14-5-7(6)10/h4-5H,1-3H2,(H2,11,13)
InChIKeyAUSBTCQMYZUGBA-UHFFFAOYSA-N
MW253.15 g/mol
LogP2.52
Rot. Bonds4

About 1-(2-chloroethyl)-1-[(4-chlorothiophen-3-yl)methyl]urea

1-(2-chloroethyl)-1-[(4-chlorothiophen-3-yl)methyl]urea (PubChem CID 141054218) has the molecular formula C8H10Cl2N2OS and a molecular weight of 253.15 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-[(4-chlorothiophen-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-[(4-chlorothiophen-3-yl)methyl]urea
PubChem CID141054218
Molecular FormulaC8H10Cl2N2OS
Molecular Weight253.15 g/mol
Exact Mass251.99
IUPAC Name1-(2-chloroethyl)-1-[(4-chlorothiophen-3-yl)methyl]urea
SMILESNC(=O)N(CCCl)Cc1cscc1Cl
InChIInChI=1S/C8H10Cl2N2OS/c9-1-2-12(8(11)13)3-6-4-14-5-7(6)10/h4-5H,1-3H2,(H2,11,13)
InChIKeyAUSBTCQMYZUGBA-UHFFFAOYSA-N
XLogP2.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-1-[(4-chlorothiophen-3-yl)methyl]urea?
The IUPAC name of 1-(2-chloroethyl)-1-[(4-chlorothiophen-3-yl)methyl]urea (CID 141054218) is 1-(2-chloroethyl)-1-[(4-chlorothiophen-3-yl)methyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-1-[(4-chlorothiophen-3-yl)methyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-1-[(4-chlorothiophen-3-yl)methyl]urea is NC(=O)N(CCCl)Cc1cscc1Cl.
What is the InChIKey of 1-(2-chloroethyl)-1-[(4-chlorothiophen-3-yl)methyl]urea?
The InChIKey is AUSBTCQMYZUGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2N2OS/c9-1-2-12(8(11)13)3-6-4-14-5-7(6)10/h4-5H,1-3H2,(H2,11,13).
What are the key properties of 1-(2-chloroethyl)-1-[(4-chlorothiophen-3-yl)methyl]urea?
1-(2-chloroethyl)-1-[(4-chlorothiophen-3-yl)methyl]urea has a molecular weight of 253.15 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-[(4-chlorothiophen-3-yl)methyl]urea is sourced from PubChem (CID 141054218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).