[(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea

C14H19ClN4O3S2 — CID 8892802

IUPAC[(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCC[C@H](NC(N)=O)C(=O)NNC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN4O3S2/c1-23-7-6-11(17-14(16)22)13(21)19-18-12(20)8-24-10-4-2-9(15)3-5-10/h2-5,11H,6-8H2,1H3,(H,18,20)(H,19,21)(H3,16,17,22)/t11-/m0/s1
InChIKeyOMNRWYVNAWXOQA-NSHDSACASA-N
MW390.92 g/mol
LogP1.37
Rot. Bonds8

About [(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea

[(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (PubChem CID 8892802) has the molecular formula C14H19ClN4O3S2 and a molecular weight of 390.92 g/mol. Its IUPAC name is [(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
PubChem CID8892802
Molecular FormulaC14H19ClN4O3S2
Molecular Weight390.92 g/mol
Exact Mass390.06
IUPAC Name[(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCC[C@H](NC(N)=O)C(=O)NNC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN4O3S2/c1-23-7-6-11(17-14(16)22)13(21)19-18-12(20)8-24-10-4-2-9(15)3-5-10/h2-5,11H,6-8H2,1H3,(H,18,20)(H,19,21)(H3,16,17,22)/t11-/m0/s1
InChIKeyOMNRWYVNAWXOQA-NSHDSACASA-N
XLogP1.37
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9402593
2-(carbamoylamino)-N-[1-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 78772972
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
(2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 2161581
[(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea
CID 9470460
(2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide
CID 97184931
N-[(2R)-1-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 26615693
4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 30388461
N-[(2S)-butan-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 722549
N-butan-2-yl-2-(4-chlorophenyl)sulfanylacetamide
CID 3139102
(2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide
CID 2400618
2-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The IUPAC name of [(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (CID 8892802) is [(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is CSCC[C@H](NC(N)=O)C(=O)NNC(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The InChIKey is OMNRWYVNAWXOQA-NSHDSACASA-N. The full InChI is InChI=1S/C14H19ClN4O3S2/c1-23-7-6-11(17-14(16)22)13(21)19-18-12(20)8-24-10-4-2-9(15)3-5-10/h2-5,11H,6-8H2,1H3,(H,18,20)(H,19,21)(H3,16,17,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
[(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea has a molecular weight of 390.92 g/mol, XLogP of 1.37, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 8892802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).