1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea

C11H15ClN2OS — CID 103292116

IUPAC1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea
SMILESCCNC(=S)NCc1c(Cl)cccc1OC
InChIInChI=1S/C11H15ClN2OS/c1-3-13-11(16)14-7-8-9(12)5-4-6-10(8)15-2/h4-6H,3,7H2,1-2H3,(H2,13,14,16)
InChIKeyNDSISNNTYZZUDH-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.33
Rot. Bonds4

About 1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea

1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea (PubChem CID 103292116) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea
PubChem CID103292116
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea
SMILESCCNC(=S)NCc1c(Cl)cccc1OC
InChIInChI=1S/C11H15ClN2OS/c1-3-13-11(16)14-7-8-9(12)5-4-6-10(8)15-2/h4-6H,3,7H2,1-2H3,(H2,13,14,16)
InChIKeyNDSISNNTYZZUDH-UHFFFAOYSA-N
XLogP2.33
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(2-chloro-6-methoxyphenyl)methyl]carbamate
CID 103292136
1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea
CID 103293245
(E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide
CID 103292106
(2R)-2-[(2-chloro-6-methoxyphenyl)methylcarbamoylamino]pentanoic acid
CID 107567819
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 103292723
2-amino-N-[(2-chloro-6-methoxyphenyl)methyl]pentanamide
CID 103292496
(2S)-2-amino-N-[(2-chloro-6-methoxyphenyl)methyl]-3-methylpentanamide
CID 103292466
2-[(2-chloro-6-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol
CID 107865058
(2R)-2-[(2-chloro-6-methoxyphenyl)methylamino]butan-1-ol
CID 103924290
N-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxypentanamide
CID 103293468
3-bromo-5-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]benzamide
CID 107953670
2-bromo-3-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]aniline
CID 103478606

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea?
The IUPAC name of 1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea (CID 103292116) is 1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea.
What is the SMILES notation for 1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea?
The canonical SMILES for 1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea is CCNC(=S)NCc1c(Cl)cccc1OC.
What is the InChIKey of 1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea?
The InChIKey is NDSISNNTYZZUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-3-13-11(16)14-7-8-9(12)5-4-6-10(8)15-2/h4-6H,3,7H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea?
1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea has a molecular weight of 258.77 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-methoxyphenyl)methyl]-3-ethylthiourea is sourced from PubChem (CID 103292116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).