1-(tert-butylamino)-3-[1-(tert-butyldiazenyl)cyclohexyl]thiourea

C15H31N5S — CID 21431129

IUPAC1-(tert-butylamino)-3-[1-(tert-butyldiazenyl)cyclohexyl]thiourea
SMILESCC(C)(C)/N=N/C1(NC(=S)NNC(C)(C)C)CCCCC1
InChIInChI=1S/C15H31N5S/c1-13(2,3)18-17-12(21)16-15(10-8-7-9-11-15)20-19-14(4,5)6/h18H,7-11H2,1-6H3,(H2,16,17,21)/b20-19+
InChIKeyLHUPAZSTYMQUIK-FMQUCBEESA-N
MW313.51 g/mol
LogP3.66
Rot. Bonds3

About 1-(tert-butylamino)-3-[1-(tert-butyldiazenyl)cyclohexyl]thiourea

1-(tert-butylamino)-3-[1-(tert-butyldiazenyl)cyclohexyl]thiourea (PubChem CID 21431129) has the molecular formula C15H31N5S and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[1-(tert-butyldiazenyl)cyclohexyl]thiourea.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[1-(tert-butyldiazenyl)cyclohexyl]thiourea
PubChem CID21431129
Molecular FormulaC15H31N5S
Molecular Weight313.51 g/mol
Exact Mass313.23
IUPAC Name1-(tert-butylamino)-3-[1-(tert-butyldiazenyl)cyclohexyl]thiourea
SMILESCC(C)(C)/N=N/C1(NC(=S)NNC(C)(C)C)CCCCC1
InChIInChI=1S/C15H31N5S/c1-13(2,3)18-17-12(21)16-15(10-8-7-9-11-15)20-19-14(4,5)6/h18H,7-11H2,1-6H3,(H2,16,17,21)/b20-19+
InChIKeyLHUPAZSTYMQUIK-FMQUCBEESA-N
XLogP3.66
TPSA60.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 1-(tert-butylamino)-3-[1-(tert-butyldiazenyl)cyclohexyl]thiourea?
The IUPAC name of 1-(tert-butylamino)-3-[1-(tert-butyldiazenyl)cyclohexyl]thiourea (CID 21431129) is 1-(tert-butylamino)-3-[1-(tert-butyldiazenyl)cyclohexyl]thiourea.
What is the SMILES notation for 1-(tert-butylamino)-3-[1-(tert-butyldiazenyl)cyclohexyl]thiourea?
The canonical SMILES for 1-(tert-butylamino)-3-[1-(tert-butyldiazenyl)cyclohexyl]thiourea is CC(C)(C)/N=N/C1(NC(=S)NNC(C)(C)C)CCCCC1.
What is the InChIKey of 1-(tert-butylamino)-3-[1-(tert-butyldiazenyl)cyclohexyl]thiourea?
The InChIKey is LHUPAZSTYMQUIK-FMQUCBEESA-N. The full InChI is InChI=1S/C15H31N5S/c1-13(2,3)18-17-12(21)16-15(10-8-7-9-11-15)20-19-14(4,5)6/h18H,7-11H2,1-6H3,(H2,16,17,21)/b20-19+.
What are the key properties of 1-(tert-butylamino)-3-[1-(tert-butyldiazenyl)cyclohexyl]thiourea?
1-(tert-butylamino)-3-[1-(tert-butyldiazenyl)cyclohexyl]thiourea has a molecular weight of 313.51 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[1-(tert-butyldiazenyl)cyclohexyl]thiourea is sourced from PubChem (CID 21431129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).