[(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea

C10H17N3OS — CID 3836548

IUPAC[(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea
SMILESCC1CC(=NNC(N)=O)C2CCCC2S1
InChIInChI=1S/C10H17N3OS/c1-6-5-8(12-13-10(11)14)7-3-2-4-9(7)15-6/h6-7,9H,2-5H2,1H3,(H3,11,13,14)
InChIKeyXWHDTUUIWQNVNM-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.70
Rot. Bonds1

About [(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea

[(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea (PubChem CID 3836548) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is [(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea.

Molecular Properties

Compound Name[(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea
PubChem CID3836548
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name[(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea
SMILESCC1CC(=NNC(N)=O)C2CCCC2S1
InChIInChI=1S/C10H17N3OS/c1-6-5-8(12-13-10(11)14)7-3-2-4-9(7)15-6/h6-7,9H,2-5H2,1H3,(H3,11,13,14)
InChIKeyXWHDTUUIWQNVNM-UHFFFAOYSA-N
XLogP1.70
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.70
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 [(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-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]urea
CID 917007
[(2,3,6-Trimethylthian-4-ylidene)amino]urea
CID 2827605
[(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-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea?
The IUPAC name of [(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea (CID 3836548) is [(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea.
What is the SMILES notation for [(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea?
The canonical SMILES for [(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea is CC1CC(=NNC(N)=O)C2CCCC2S1.
What is the InChIKey of [(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea?
The InChIKey is XWHDTUUIWQNVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-6-5-8(12-13-10(11)14)7-3-2-4-9(7)15-6/h6-7,9H,2-5H2,1H3,(H3,11,13,14).
What are the key properties of [(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea?
[(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea has a molecular weight of 227.33 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]thiopyran-4-ylidene)amino]urea is sourced from PubChem (CID 3836548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).