1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea

C11H19ClN4OS — CID 19456107

IUPAC1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea
SMILESCCn1cc(Cl)c(CN(C)C(=S)NCCOC)n1
InChIInChI=1S/C11H19ClN4OS/c1-4-16-7-9(12)10(14-16)8-15(2)11(18)13-5-6-17-3/h7H,4-6,8H2,1-3H3,(H,13,18)
InChIKeyDSBSETIWTKULJT-UHFFFAOYSA-N
MW290.82 g/mol
LogP1.51
Rot. Bonds6

About 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea

1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea (PubChem CID 19456107) has the molecular formula C11H19ClN4OS and a molecular weight of 290.82 g/mol. Its IUPAC name is 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea
PubChem CID19456107
Molecular FormulaC11H19ClN4OS
Molecular Weight290.82 g/mol
Exact Mass290.10
IUPAC Name1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea
SMILESCCn1cc(Cl)c(CN(C)C(=S)NCCOC)n1
InChIInChI=1S/C11H19ClN4OS/c1-4-16-7-9(12)10(14-16)8-15(2)11(18)13-5-6-17-3/h7H,4-6,8H2,1-3H3,(H,13,18)
InChIKeyDSBSETIWTKULJT-UHFFFAOYSA-N
XLogP1.51
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
CID 19456080
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea
CID 19465047
3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea
CID 19456266
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea
CID 19456101
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-methoxy-N-methylbenzamide
CID 19450044
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea
CID 19456105
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea
CID 19456094
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea
CID 19456138
4-chloro-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N,1,5-trimethylpyrazole-3-carboxamide
CID 19278138
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N,3-dimethylbenzamide
CID 19450031
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N,1,5-trimethylpyrazole-4-carboxamide
CID 19477826
4-bromo-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N,1-dimethylpyrazole-5-carboxamide
CID 19507618

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea?
The IUPAC name of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea (CID 19456107) is 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea.
What is the SMILES notation for 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea?
The canonical SMILES for 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea is CCn1cc(Cl)c(CN(C)C(=S)NCCOC)n1.
What is the InChIKey of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea?
The InChIKey is DSBSETIWTKULJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4OS/c1-4-16-7-9(12)10(14-16)8-15(2)11(18)13-5-6-17-3/h7H,4-6,8H2,1-3H3,(H,13,18).
What are the key properties of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea?
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea has a molecular weight of 290.82 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea is sourced from PubChem (CID 19456107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).