1-(cyclohexa-1,5-diene-1-carboximidoyl)-1-(2-methylpropyl)thiourea

C12H19N3S — CID 89001653

IUPAC1-(cyclohexa-1,5-diene-1-carboximidoyl)-1-(2-methylpropyl)thiourea
SMILES[H]/N=C(\C1=CCCC=C1)N(CC(C)C)C(N)=S
InChIInChI=1S/C12H19N3S/c1-9(2)8-15(12(14)16)11(13)10-6-4-3-5-7-10/h4,6-7,9,13H,3,5,8H2,1-2H3,(H2,14,16)/b13-11+
InChIKeyIKQRRADMRLCULG-ACCUITESSA-N
MW237.37 g/mol
LogP2.44
Rot. Bonds3

About 1-(cyclohexa-1,5-diene-1-carboximidoyl)-1-(2-methylpropyl)thiourea

1-(cyclohexa-1,5-diene-1-carboximidoyl)-1-(2-methylpropyl)thiourea (PubChem CID 89001653) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-diene-1-carboximidoyl)-1-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(cyclohexa-1,5-diene-1-carboximidoyl)-1-(2-methylpropyl)thiourea
PubChem CID89001653
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name1-(cyclohexa-1,5-diene-1-carboximidoyl)-1-(2-methylpropyl)thiourea
SMILES[H]/N=C(\C1=CCCC=C1)N(CC(C)C)C(N)=S
InChIInChI=1S/C12H19N3S/c1-9(2)8-15(12(14)16)11(13)10-6-4-3-5-7-10/h4,6-7,9,13H,3,5,8H2,1-2H3,(H2,14,16)/b13-11+
InChIKeyIKQRRADMRLCULG-ACCUITESSA-N
XLogP2.44
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-diene-1-carboximidoyl)-1-(2-methylpropyl)thiourea?
The IUPAC name of 1-(cyclohexa-1,5-diene-1-carboximidoyl)-1-(2-methylpropyl)thiourea (CID 89001653) is 1-(cyclohexa-1,5-diene-1-carboximidoyl)-1-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(cyclohexa-1,5-diene-1-carboximidoyl)-1-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(cyclohexa-1,5-diene-1-carboximidoyl)-1-(2-methylpropyl)thiourea is [H]/N=C(\C1=CCCC=C1)N(CC(C)C)C(N)=S.
What is the InChIKey of 1-(cyclohexa-1,5-diene-1-carboximidoyl)-1-(2-methylpropyl)thiourea?
The InChIKey is IKQRRADMRLCULG-ACCUITESSA-N. The full InChI is InChI=1S/C12H19N3S/c1-9(2)8-15(12(14)16)11(13)10-6-4-3-5-7-10/h4,6-7,9,13H,3,5,8H2,1-2H3,(H2,14,16)/b13-11+.
What are the key properties of 1-(cyclohexa-1,5-diene-1-carboximidoyl)-1-(2-methylpropyl)thiourea?
1-(cyclohexa-1,5-diene-1-carboximidoyl)-1-(2-methylpropyl)thiourea has a molecular weight of 237.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-diene-1-carboximidoyl)-1-(2-methylpropyl)thiourea is sourced from PubChem (CID 89001653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).