(3-methylbutan-2-ylideneamino)thiourea

C6H13N3S — CID 4209785

IUPAC(3-methylbutan-2-ylideneamino)thiourea
SMILESCC(=NNC(N)=S)C(C)C
InChIInChI=1S/C6H13N3S/c1-4(2)5(3)8-9-6(7)10/h4H,1-3H3,(H3,7,9,10)
InChIKeyGFGYRYCEWGWUKZ-UHFFFAOYSA-N
MW159.26 g/mol
LogP0.85
Rot. Bonds2

About (3-methylbutan-2-ylideneamino)thiourea

(3-methylbutan-2-ylideneamino)thiourea (PubChem CID 4209785) has the molecular formula C6H13N3S and a molecular weight of 159.26 g/mol. Its IUPAC name is (3-methylbutan-2-ylideneamino)thiourea.

Molecular Properties

Compound Name(3-methylbutan-2-ylideneamino)thiourea
PubChem CID4209785
Molecular FormulaC6H13N3S
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC Name(3-methylbutan-2-ylideneamino)thiourea
SMILESCC(=NNC(N)=S)C(C)C
InChIInChI=1S/C6H13N3S/c1-4(2)5(3)8-9-6(7)10/h4H,1-3H3,(H3,7,9,10)
InChIKeyGFGYRYCEWGWUKZ-UHFFFAOYSA-N
XLogP0.85
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
LogP ≤ 50.85
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-methylbutan-2-ylideneamino)thiourea?
The IUPAC name of (3-methylbutan-2-ylideneamino)thiourea (CID 4209785) is (3-methylbutan-2-ylideneamino)thiourea.
What is the SMILES notation for (3-methylbutan-2-ylideneamino)thiourea?
The canonical SMILES for (3-methylbutan-2-ylideneamino)thiourea is CC(=NNC(N)=S)C(C)C.
What is the InChIKey of (3-methylbutan-2-ylideneamino)thiourea?
The InChIKey is GFGYRYCEWGWUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3S/c1-4(2)5(3)8-9-6(7)10/h4H,1-3H3,(H3,7,9,10).
What are the key properties of (3-methylbutan-2-ylideneamino)thiourea?
(3-methylbutan-2-ylideneamino)thiourea has a molecular weight of 159.26 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylbutan-2-ylideneamino)thiourea is sourced from PubChem (CID 4209785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).