3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea

C10H16ClN3OS — CID 83115789

IUPAC3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCc1cc(Cl)cs1
InChIInChI=1S/C10H16ClN3OS/c1-14(2)10(15)13-4-3-12-6-9-5-8(11)7-16-9/h5,7,12H,3-4,6H2,1-2H3,(H,13,15)
InChIKeyHALLUOKYZTXGFR-UHFFFAOYSA-N
MW261.78 g/mol
LogP1.76
Rot. Bonds5

About 3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea

3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea (PubChem CID 83115789) has the molecular formula C10H16ClN3OS and a molecular weight of 261.78 g/mol. Its IUPAC name is 3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
PubChem CID83115789
Molecular FormulaC10H16ClN3OS
Molecular Weight261.78 g/mol
Exact Mass261.07
IUPAC Name3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCc1cc(Cl)cs1
InChIInChI=1S/C10H16ClN3OS/c1-14(2)10(15)13-4-3-12-6-9-5-8(11)7-16-9/h5,7,12H,3-4,6H2,1-2H3,(H,13,15)
InChIKeyHALLUOKYZTXGFR-UHFFFAOYSA-N
XLogP1.76
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.78
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 75450544
2-[(4-chlorothiophen-2-yl)methylamino]-N-ethyl-N-methylacetamide
CID 107166864
N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 107165869
3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 102837191
ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate
CID 79427598
2-[(4-chlorothiophen-2-yl)methyl]-1,1-dimethylhydrazine
CID 83006847
N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide
CID 79419396
4-chloro-3-[(4-chlorothiophen-2-yl)methylamino]-N,N-dimethylbenzamide
CID 79419901
tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257286
N-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine
CID 79427929
3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116011
N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine
CID 79420548

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea (CID 83115789) is 3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNCc1cc(Cl)cs1.
What is the InChIKey of 3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea?
The InChIKey is HALLUOKYZTXGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3OS/c1-14(2)10(15)13-4-3-12-6-9-5-8(11)7-16-9/h5,7,12H,3-4,6H2,1-2H3,(H,13,15).
What are the key properties of 3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea?
3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea has a molecular weight of 261.78 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83115789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).