(3-ethylhexan-2-ylideneamino)thiourea

C9H19N3S — CID 121266874

IUPAC(3-ethylhexan-2-ylideneamino)thiourea
SMILESCCCC(CC)C(C)=NNC(N)=S
InChIInChI=1S/C9H19N3S/c1-4-6-8(5-2)7(3)11-12-9(10)13/h8H,4-6H2,1-3H3,(H3,10,12,13)
InChIKeyNEBAOTHBHUIYRY-UHFFFAOYSA-N
MW201.34 g/mol
LogP2.02
Rot. Bonds5

About (3-ethylhexan-2-ylideneamino)thiourea

(3-ethylhexan-2-ylideneamino)thiourea (PubChem CID 121266874) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is (3-ethylhexan-2-ylideneamino)thiourea.

Molecular Properties

Compound Name(3-ethylhexan-2-ylideneamino)thiourea
PubChem CID121266874
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name(3-ethylhexan-2-ylideneamino)thiourea
SMILESCCCC(CC)C(C)=NNC(N)=S
InChIInChI=1S/C9H19N3S/c1-4-6-8(5-2)7(3)11-12-9(10)13/h8H,4-6H2,1-3H3,(H3,10,12,13)
InChIKeyNEBAOTHBHUIYRY-UHFFFAOYSA-N
XLogP2.02
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (3-ethylhexan-2-ylideneamino)thiourea?
The IUPAC name of (3-ethylhexan-2-ylideneamino)thiourea (CID 121266874) is (3-ethylhexan-2-ylideneamino)thiourea.
What is the SMILES notation for (3-ethylhexan-2-ylideneamino)thiourea?
The canonical SMILES for (3-ethylhexan-2-ylideneamino)thiourea is CCCC(CC)C(C)=NNC(N)=S.
What is the InChIKey of (3-ethylhexan-2-ylideneamino)thiourea?
The InChIKey is NEBAOTHBHUIYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-4-6-8(5-2)7(3)11-12-9(10)13/h8H,4-6H2,1-3H3,(H3,10,12,13).
What are the key properties of (3-ethylhexan-2-ylideneamino)thiourea?
(3-ethylhexan-2-ylideneamino)thiourea has a molecular weight of 201.34 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylhexan-2-ylideneamino)thiourea is sourced from PubChem (CID 121266874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).