1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea

C15H30N6S2 — CID 14325235

IUPAC1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
SMILESCCC(=N\NC(=S)NC(C)(C)C)/C(C)=N/NC(=S)NC(C)(C)C
InChIInChI=1S/C15H30N6S2/c1-9-11(19-21-13(23)17-15(6,7)8)10(2)18-20-12(22)16-14(3,4)5/h9H2,1-8H3,(H2,16,20,22)(H2,17,21,23)/b18-10+,19-11+
InChIKeyANFIVCOEDNOTMF-XOBNHNQQSA-N
MW358.58 g/mol
LogP2.65
Rot. Bonds4

About 1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea

1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea (PubChem CID 14325235) has the molecular formula C15H30N6S2 and a molecular weight of 358.58 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
PubChem CID14325235
Molecular FormulaC15H30N6S2
Molecular Weight358.58 g/mol
Exact Mass358.20
IUPAC Name1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
SMILESCCC(=N\NC(=S)NC(C)(C)C)/C(C)=N/NC(=S)NC(C)(C)C
InChIInChI=1S/C15H30N6S2/c1-9-11(19-21-13(23)17-15(6,7)8)10(2)18-20-12(22)16-14(3,4)5/h9H2,1-8H3,(H2,16,20,22)(H2,17,21,23)/b18-10+,19-11+
InChIKeyANFIVCOEDNOTMF-XOBNHNQQSA-N
XLogP2.65
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.58
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea (CID 14325235) is 1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea is CCC(=N\NC(=S)NC(C)(C)C)/C(C)=N/NC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea?
The InChIKey is ANFIVCOEDNOTMF-XOBNHNQQSA-N. The full InChI is InChI=1S/C15H30N6S2/c1-9-11(19-21-13(23)17-15(6,7)8)10(2)18-20-12(22)16-14(3,4)5/h9H2,1-8H3,(H2,16,20,22)(H2,17,21,23)/b18-10+,19-11+.
What are the key properties of 1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea?
1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea has a molecular weight of 358.58 g/mol, XLogP of 2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(E)-[(2E)-2-(tert-butylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea is sourced from PubChem (CID 14325235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).