[(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea

C15H23N5O2S — CID 7775008

IUPAC[(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea
SMILESCC[C@H](C)[C@@H](NC(N)=O)C(=O)NNC(=S)Nc1ccccc1C
InChIInChI=1S/C15H23N5O2S/c1-4-9(2)12(18-14(16)22)13(21)19-20-15(23)17-11-8-6-5-7-10(11)3/h5-9,12H,4H2,1-3H3,(H,19,21)(H3,16,18,22)(H2,17,20,23)/t9-,12+/m0/s1
InChIKeyOOLXUBLLOMQEIX-JOYOIKCWSA-N
MW337.45 g/mol
LogP1.40
Rot. Bonds5

About [(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea

[(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea (PubChem CID 7775008) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is [(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea.

Molecular Properties

Compound Name[(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea
PubChem CID7775008
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name[(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea
SMILESCC[C@H](C)[C@@H](NC(N)=O)C(=O)NNC(=S)Nc1ccccc1C
InChIInChI=1S/C15H23N5O2S/c1-4-9(2)12(18-14(16)22)13(21)19-20-15(23)17-11-8-6-5-7-10(11)3/h5-9,12H,4H2,1-3H3,(H,19,21)(H3,16,18,22)(H2,17,20,23)/t9-,12+/m0/s1
InChIKeyOOLXUBLLOMQEIX-JOYOIKCWSA-N
XLogP1.40
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S)-1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613220
[(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 9425353
[(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 8942230
ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate
CID 42707295
2-(carbamoylamino)-3-methyl-N-(4-phenylphenyl)pentanamide
CID 4785458
N-[(2-methylphenyl)carbamothioyl]propanamide
CID 884642
[1-[2-(4-tert-butylbenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 24634948
[(2S,3S)-1-[2-(4-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 9037878
1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 56777668
[(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea
CID 7613261
(2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide
CID 2093787

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea?
The IUPAC name of [(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea (CID 7775008) is [(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea.
What is the SMILES notation for [(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea?
The canonical SMILES for [(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea is CC[C@H](C)[C@@H](NC(N)=O)C(=O)NNC(=S)Nc1ccccc1C.
What is the InChIKey of [(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea?
The InChIKey is OOLXUBLLOMQEIX-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-4-9(2)12(18-14(16)22)13(21)19-20-15(23)17-11-8-6-5-7-10(11)3/h5-9,12H,4H2,1-3H3,(H,19,21)(H3,16,18,22)(H2,17,20,23)/t9-,12+/m0/s1.
What are the key properties of [(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea?
[(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea has a molecular weight of 337.45 g/mol, XLogP of 1.40, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea is sourced from PubChem (CID 7775008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).