3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea

C17H22ClN5S — CID 2438111

IUPAC3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea
SMILESCCCCNC(=S)N(C)N=Cc1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C17H22ClN5S/c1-4-5-11-19-17(24)22(3)20-12-15-13(2)21-23(16(15)18)14-9-7-6-8-10-14/h6-10,12H,4-5,11H2,1-3H3,(H,19,24)
InChIKeyJVXDYQOCWYEOMK-UHFFFAOYSA-N
MW363.92 g/mol
LogP3.77
Rot. Bonds6

About 3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea

3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea (PubChem CID 2438111) has the molecular formula C17H22ClN5S and a molecular weight of 363.92 g/mol. Its IUPAC name is 3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea.

Molecular Properties

Compound Name3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea
PubChem CID2438111
Molecular FormulaC17H22ClN5S
Molecular Weight363.92 g/mol
Exact Mass363.13
IUPAC Name3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea
SMILESCCCCNC(=S)N(C)N=Cc1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C17H22ClN5S/c1-4-5-11-19-17(24)22(3)20-12-15-13(2)21-23(16(15)18)14-9-7-6-8-10-14/h6-10,12H,4-5,11H2,1-3H3,(H,19,24)
InChIKeyJVXDYQOCWYEOMK-UHFFFAOYSA-N
XLogP3.77
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.92
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea?
The IUPAC name of 3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea (CID 2438111) is 3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea.
What is the SMILES notation for 3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea?
The canonical SMILES for 3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea is CCCCNC(=S)N(C)N=Cc1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of 3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea?
The InChIKey is JVXDYQOCWYEOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5S/c1-4-5-11-19-17(24)22(3)20-12-15-13(2)21-23(16(15)18)14-9-7-6-8-10-14/h6-10,12H,4-5,11H2,1-3H3,(H,19,24).
What are the key properties of 3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea?
3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea has a molecular weight of 363.92 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea is sourced from PubChem (CID 2438111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).