1-tert-butyl-3-(tert-butylcarbamothioylamino)thiourea

C10H22N4S2 — CID 91691249

IUPAC1-tert-butyl-3-(tert-butylcarbamothioylamino)thiourea
SMILESCC(C)(C)NC(=S)NNC(=S)NC(C)(C)C
InChIInChI=1S/C10H22N4S2/c1-9(2,3)11-7(15)13-14-8(16)12-10(4,5)6/h1-6H3,(H2,11,13,15)(H2,12,14,16)
InChIKeyNBAIQXFZWANRTE-UHFFFAOYSA-N
MW262.45 g/mol
LogP1.43
Rot. Bonds

About 1-tert-butyl-3-(tert-butylcarbamothioylamino)thiourea

1-tert-butyl-3-(tert-butylcarbamothioylamino)thiourea (PubChem CID 91691249) has the molecular formula C10H22N4S2 and a molecular weight of 262.45 g/mol. Its IUPAC name is 1-tert-butyl-3-(tert-butylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(tert-butylcarbamothioylamino)thiourea
PubChem CID91691249
Molecular FormulaC10H22N4S2
Molecular Weight262.45 g/mol
Exact Mass262.13
IUPAC Name1-tert-butyl-3-(tert-butylcarbamothioylamino)thiourea
SMILESCC(C)(C)NC(=S)NNC(=S)NC(C)(C)C
InChIInChI=1S/C10H22N4S2/c1-9(2,3)11-7(15)13-14-8(16)12-10(4,5)6/h1-6H3,(H2,11,13,15)(H2,12,14,16)
InChIKeyNBAIQXFZWANRTE-UHFFFAOYSA-N
XLogP1.43
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.45
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-butyl-3-(tert-butylcarbamothioylamino)thiourea?
The IUPAC name of 1-tert-butyl-3-(tert-butylcarbamothioylamino)thiourea (CID 91691249) is 1-tert-butyl-3-(tert-butylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(tert-butylcarbamothioylamino)thiourea?
The canonical SMILES for 1-tert-butyl-3-(tert-butylcarbamothioylamino)thiourea is CC(C)(C)NC(=S)NNC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(tert-butylcarbamothioylamino)thiourea?
The InChIKey is NBAIQXFZWANRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4S2/c1-9(2,3)11-7(15)13-14-8(16)12-10(4,5)6/h1-6H3,(H2,11,13,15)(H2,12,14,16).
What are the key properties of 1-tert-butyl-3-(tert-butylcarbamothioylamino)thiourea?
1-tert-butyl-3-(tert-butylcarbamothioylamino)thiourea has a molecular weight of 262.45 g/mol, XLogP of 1.43, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(tert-butylcarbamothioylamino)thiourea is sourced from PubChem (CID 91691249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).