3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanethioamide

C10H17ClN4O2S2 — CID 106314518

IUPAC3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C10H17ClN4O2S2/c1-4-15(6-7(2)9(12)18)19(16,17)10-8(11)5-13-14(10)3/h5,7H,4,6H2,1-3H3,(H2,12,18)
InChIKeyHYWYZAOYXNYSCZ-UHFFFAOYSA-N
MW324.86 g/mol
LogP1.01
Rot. Bonds6

About 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanethioamide

3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanethioamide (PubChem CID 106314518) has the molecular formula C10H17ClN4O2S2 and a molecular weight of 324.86 g/mol. Its IUPAC name is 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
PubChem CID106314518
Molecular FormulaC10H17ClN4O2S2
Molecular Weight324.86 g/mol
Exact Mass324.05
IUPAC Name3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C10H17ClN4O2S2/c1-4-15(6-7(2)9(12)18)19(16,17)10-8(11)5-13-14(10)3/h5,7H,4,6H2,1-3H3,(H2,12,18)
InChIKeyHYWYZAOYXNYSCZ-UHFFFAOYSA-N
XLogP1.01
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide
CID 106316010
3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide
CID 62061410
3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 106139180
N-(4-aminophenyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide
CID 106313858
2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 114172317
4-chloro-N-(2-iodoethyl)-1-methylpyrazole-5-sulfonamide
CID 106316125
3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
CID 54987817
N-(3-bromopropyl)-4-chloro-1-methyl-N-propan-2-ylpyrazole-5-sulfonamide
CID 114172595
3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
CID 54987518
4-chloro-N-(cyclopropylmethyl)-1-methyl-N-prop-2-ynylpyrazole-5-sulfonamide
CID 106150787
N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide
CID 114172631
3-[ethyl(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide
CID 55259569

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanethioamide (CID 106314518) is 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanethioamide is CCN(CC(C)C(N)=S)S(=O)(=O)c1c(Cl)cnn1C.
What is the InChIKey of 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanethioamide?
The InChIKey is HYWYZAOYXNYSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN4O2S2/c1-4-15(6-7(2)9(12)18)19(16,17)10-8(11)5-13-14(10)3/h5,7H,4,6H2,1-3H3,(H2,12,18).
What are the key properties of 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanethioamide?
3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanethioamide has a molecular weight of 324.86 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-ethylamino]-2-methylpropanethioamide is sourced from PubChem (CID 106314518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).