1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea

C13H19ClN2OS — CID 113218362

IUPAC1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCc1ccccc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-2-17-9-5-8-15-13(18)16-10-11-6-3-4-7-12(11)14/h3-4,6-7H,2,5,8-10H2,1H3,(H2,15,16,18)
InChIKeyPTRFCHAIUXIMIK-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.73
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea

1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea (PubChem CID 113218362) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea
PubChem CID113218362
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCc1ccccc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-2-17-9-5-8-15-13(18)16-10-11-6-3-4-7-12(11)14/h3-4,6-7H,2,5,8-10H2,1H3,(H2,15,16,18)
InChIKeyPTRFCHAIUXIMIK-UHFFFAOYSA-N
XLogP2.73
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea
CID 115570564
1-(3-ethoxypropyl)-3-[(3-ethyl-2-pyridinyl)methyl]thiourea
CID 116509693
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113228028
1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
CID 8562133
1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea
CID 113224031
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea
CID 8618814
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide
CID 111294760
1-(2,6-dichloro-3-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 115610639
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 115579082
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291
1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea
CID 115570468
1-chloro-2-(5-ethoxypentyl)benzene
CID 57071583

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea (CID 113218362) is 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NCc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is PTRFCHAIUXIMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-2-17-9-5-8-15-13(18)16-10-11-6-3-4-7-12(11)14/h3-4,6-7H,2,5,8-10H2,1H3,(H2,15,16,18).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea?
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 286.83 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 113218362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).