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

C12H21ClN4S — CID 19456080

IUPAC3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
SMILESCCC(C)NC(=S)N(C)Cc1nn(CC)cc1Cl
InChIInChI=1S/C12H21ClN4S/c1-5-9(3)14-12(18)16(4)8-11-10(13)7-17(6-2)15-11/h7,9H,5-6,8H2,1-4H3,(H,14,18)
InChIKeyLFRHPDUSBPBFGN-UHFFFAOYSA-N
MW288.85 g/mol
LogP2.66
Rot. Bonds5

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

3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea (PubChem CID 19456080) has the molecular formula C12H21ClN4S and a molecular weight of 288.85 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
PubChem CID19456080
Molecular FormulaC12H21ClN4S
Molecular Weight288.85 g/mol
Exact Mass288.12
IUPAC Name3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
SMILESCCC(C)NC(=S)N(C)Cc1nn(CC)cc1Cl
InChIInChI=1S/C12H21ClN4S/c1-5-9(3)14-12(18)16(4)8-11-10(13)7-17(6-2)15-11/h7,9H,5-6,8H2,1-4H3,(H,14,18)
InChIKeyLFRHPDUSBPBFGN-UHFFFAOYSA-N
XLogP2.66
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.85
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea?
The IUPAC name of 3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea (CID 19456080) is 3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea?
The canonical SMILES for 3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea is CCC(C)NC(=S)N(C)Cc1nn(CC)cc1Cl.
What is the InChIKey of 3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea?
The InChIKey is LFRHPDUSBPBFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4S/c1-5-9(3)14-12(18)16(4)8-11-10(13)7-17(6-2)15-11/h7,9H,5-6,8H2,1-4H3,(H,14,18).
What are the key properties of 3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea?
3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea has a molecular weight of 288.85 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea is sourced from PubChem (CID 19456080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).