[[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea

C14H25N3OS — CID 4289432

IUPAC[[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea
SMILESCC1=CCCC(C)(C)C1C(=O)CC(C)NNC(N)=S
InChIInChI=1S/C14H25N3OS/c1-9-6-5-7-14(3,4)12(9)11(18)8-10(2)16-17-13(15)19/h6,10,12,16H,5,7-8H2,1-4H3,(H3,15,17,19)
InChIKeyXDHYBOXQEJOYSZ-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.05
Rot. Bonds5

About [[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea

[[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea (PubChem CID 4289432) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is [[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea.

Molecular Properties

Compound Name[[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea
PubChem CID4289432
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name[[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea
SMILESCC1=CCCC(C)(C)C1C(=O)CC(C)NNC(N)=S
InChIInChI=1S/C14H25N3OS/c1-9-6-5-7-14(3,4)12(9)11(18)8-10(2)16-17-13(15)19/h6,10,12,16H,5,7-8H2,1-4H3,(H3,15,17,19)
InChIKeyXDHYBOXQEJOYSZ-UHFFFAOYSA-N
XLogP2.05
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea?
The IUPAC name of [[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea (CID 4289432) is [[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea.
What is the SMILES notation for [[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea?
The canonical SMILES for [[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea is CC1=CCCC(C)(C)C1C(=O)CC(C)NNC(N)=S.
What is the InChIKey of [[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea?
The InChIKey is XDHYBOXQEJOYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-9-6-5-7-14(3,4)12(9)11(18)8-10(2)16-17-13(15)19/h6,10,12,16H,5,7-8H2,1-4H3,(H3,15,17,19).
What are the key properties of [[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea?
[[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea has a molecular weight of 283.44 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea is sourced from PubChem (CID 4289432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).