[(2,3,6-trimethylthian-4-ylidene)amino]urea

C9H17N3OS — CID 2827605

IUPAC[(2,3,6-trimethylthian-4-ylidene)amino]urea
SMILESCC1CC(=NNC(N)=O)C(C)C(C)S1
InChIInChI=1S/C9H17N3OS/c1-5-4-8(11-12-9(10)13)6(2)7(3)14-5/h5-7H,4H2,1-3H3,(H3,10,12,13)
InChIKeyDHPOGONLJWVUIH-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.56
Rot. Bonds1

About [(2,3,6-trimethylthian-4-ylidene)amino]urea

[(2,3,6-trimethylthian-4-ylidene)amino]urea (PubChem CID 2827605) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is [(2,3,6-trimethylthian-4-ylidene)amino]urea.

Molecular Properties

Compound Name[(2,3,6-trimethylthian-4-ylidene)amino]urea
PubChem CID2827605
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name[(2,3,6-trimethylthian-4-ylidene)amino]urea
SMILESCC1CC(=NNC(N)=O)C(C)C(C)S1
InChIInChI=1S/C9H17N3OS/c1-5-4-8(11-12-9(10)13)6(2)7(3)14-5/h5-7H,4H2,1-3H3,(H3,10,12,13)
InChIKeyDHPOGONLJWVUIH-UHFFFAOYSA-N
XLogP1.56
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.56
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'}

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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]urea
CID 917007
[(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]urea
CID 5418959
[(E)-(2,3,6-trimethylthian-4-ylidene)amino]urea
CID 5717134
[(Z)-(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea
CID 5936279
[(E)-[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea
CID 6341036
[(E)-(2-ethyl-3,6-dimethylthian-4-ylidene)amino]urea
CID 6382191
[[(2R,3S,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea
CID 6746534
[(E)-[(2R,3R,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea
CID 7369291

Frequently Asked Questions

What is the IUPAC name of [(2,3,6-trimethylthian-4-ylidene)amino]urea?
The IUPAC name of [(2,3,6-trimethylthian-4-ylidene)amino]urea (CID 2827605) is [(2,3,6-trimethylthian-4-ylidene)amino]urea.
What is the SMILES notation for [(2,3,6-trimethylthian-4-ylidene)amino]urea?
The canonical SMILES for [(2,3,6-trimethylthian-4-ylidene)amino]urea is CC1CC(=NNC(N)=O)C(C)C(C)S1.
What is the InChIKey of [(2,3,6-trimethylthian-4-ylidene)amino]urea?
The InChIKey is DHPOGONLJWVUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-5-4-8(11-12-9(10)13)6(2)7(3)14-5/h5-7H,4H2,1-3H3,(H3,10,12,13).
What are the key properties of [(2,3,6-trimethylthian-4-ylidene)amino]urea?
[(2,3,6-trimethylthian-4-ylidene)amino]urea has a molecular weight of 215.32 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3,6-trimethylthian-4-ylidene)amino]urea is sourced from PubChem (CID 2827605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).