[[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea

C10H19N3OS — CID 7369295

IUPAC[[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea
SMILESCC[C@H]1S[C@@H](C)CC(=NNC(N)=O)[C@@H]1C
InChIInChI=1S/C10H19N3OS/c1-4-9-7(3)8(5-6(2)15-9)12-13-10(11)14/h6-7,9H,4-5H2,1-3H3,(H3,11,13,14)/t6-,7-,9+/m0/s1
InChIKeyCXEKRAUJXURPPU-ACLDMZEESA-N
MW229.35 g/mol
LogP1.95
Rot. Bonds2

About [[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea

[[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea (PubChem CID 7369295) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is [[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea.

Molecular Properties

Compound Name[[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea
PubChem CID7369295
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name[[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea
SMILESCC[C@H]1S[C@@H](C)CC(=NNC(N)=O)[C@@H]1C
InChIInChI=1S/C10H19N3OS/c1-4-9-7(3)8(5-6(2)15-9)12-13-10(11)14/h6-7,9H,4-5H2,1-3H3,(H3,11,13,14)/t6-,7-,9+/m0/s1
InChIKeyCXEKRAUJXURPPU-ACLDMZEESA-N
XLogP1.95
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea with MolForge

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Related Compounds

(2Z)-2-(2-ethyl-3,6-dimethyltetrahydro-4H-thiopyran-4-ylidene)hydrazinecarboxamide
CID 6070880
2-(2-ethyl-3,6-dimethyldihydro-2H-thiopyran-4(3H)-ylidene)hydrazinecarboxamide
CID 4328634
2,3,6-trimethyltetrahydro-4H-thiopyran-4-one semicarbazone
CID 9584801
[[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea
CID 916128
[[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea
CID 917007
[(2,3,6-Trimethylthian-4-ylidene)amino]urea
CID 2827605
2-(2-ethyl-3,6-dimethyldihydro-2H-thiopyran-4(3H)-ylidene)hydrazinecarbothioamide
CID 3697719
[(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea
CID 3836548
[(Z)-[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea
CID 5418826
[(Z)-[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea
CID 5418959
[(E)-(2,3,6-trimethylthian-4-ylidene)amino]urea
CID 5717134
(2Z)-2-(2-ethyl-3,6-dimethyltetrahydro-4H-thiopyran-4-ylidene)hydrazinecarbothioamide
CID 5897848

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea?
The IUPAC name of [[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea (CID 7369295) is [[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea.
What is the SMILES notation for [[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea?
The canonical SMILES for [[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea is CC[C@H]1S[C@@H](C)CC(=NNC(N)=O)[C@@H]1C.
What is the InChIKey of [[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea?
The InChIKey is CXEKRAUJXURPPU-ACLDMZEESA-N. The full InChI is InChI=1S/C10H19N3OS/c1-4-9-7(3)8(5-6(2)15-9)12-13-10(11)14/h6-7,9H,4-5H2,1-3H3,(H3,11,13,14)/t6-,7-,9+/m0/s1.
What are the key properties of [[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea?
[[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea has a molecular weight of 229.35 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea is sourced from PubChem (CID 7369295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).