1-(tert-butylamino)-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea

C11H25N5S — CID 21387010

IUPAC1-(tert-butylamino)-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea
SMILESCC(C)/N=N/C(C)(C)NC(=S)NNC(C)(C)C
InChIInChI=1S/C11H25N5S/c1-8(2)13-16-11(6,7)12-9(17)14-15-10(3,4)5/h8,15H,1-7H3,(H2,12,14,17)/b16-13+
InChIKeyWHMSSZMPVHCFPD-DTQAZKPQSA-N
MW259.42 g/mol
LogP2.35
Rot. Bonds4

About 1-(tert-butylamino)-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea

1-(tert-butylamino)-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea (PubChem CID 21387010) has the molecular formula C11H25N5S and a molecular weight of 259.42 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea
PubChem CID21387010
Molecular FormulaC11H25N5S
Molecular Weight259.42 g/mol
Exact Mass259.18
IUPAC Name1-(tert-butylamino)-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea
SMILESCC(C)/N=N/C(C)(C)NC(=S)NNC(C)(C)C
InChIInChI=1S/C11H25N5S/c1-8(2)13-16-11(6,7)12-9(17)14-15-10(3,4)5/h8,15H,1-7H3,(H2,12,14,17)/b16-13+
InChIKeyWHMSSZMPVHCFPD-DTQAZKPQSA-N
XLogP2.35
TPSA60.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 52.35
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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Related Compounds

N,N'-di-tert-butylhydrazine-1,2-dicarbothioamide
CID 91691249
1-[2-(Cyclohexyldiazenyl)propan-2-yl]-3-(2-methylbutan-2-ylamino)thiourea
CID 21387054
1-Propan-2-yl-3-(propan-2-ylcarbamothioylamino)thiourea
CID 155366807
1-(Tert-butylamino)-3-propan-2-ylthiourea
CID 129909901
1-(Tert-butylamino)-3-cyclopropylthiourea
CID 130669831
1-Tert-butyl-3-(ethylamino)thiourea
CID 130711066

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea?
The IUPAC name of 1-(tert-butylamino)-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea (CID 21387010) is 1-(tert-butylamino)-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea.
What is the SMILES notation for 1-(tert-butylamino)-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea?
The canonical SMILES for 1-(tert-butylamino)-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea is CC(C)/N=N/C(C)(C)NC(=S)NNC(C)(C)C.
What is the InChIKey of 1-(tert-butylamino)-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea?
The InChIKey is WHMSSZMPVHCFPD-DTQAZKPQSA-N. The full InChI is InChI=1S/C11H25N5S/c1-8(2)13-16-11(6,7)12-9(17)14-15-10(3,4)5/h8,15H,1-7H3,(H2,12,14,17)/b16-13+.
What are the key properties of 1-(tert-butylamino)-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea?
1-(tert-butylamino)-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea has a molecular weight of 259.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea is sourced from PubChem (CID 21387010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).