1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea

C14H28N4S2 — CID 102211311

IUPAC1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea
SMILESCC(C)(C)NC(=S)NC/C=C/CNC(=S)NC(C)(C)C
InChIInChI=1S/C14H28N4S2/c1-13(2,3)17-11(19)15-9-7-8-10-16-12(20)18-14(4,5)6/h7-8H,9-10H2,1-6H3,(H2,15,17,19)(H2,16,18,20)/b8-7+
InChIKeyGLFZCAIAKPTQTP-BQYQJAHWSA-N
MW316.54 g/mol
LogP2.07
Rot. Bonds4

About 1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea

1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea (PubChem CID 102211311) has the molecular formula C14H28N4S2 and a molecular weight of 316.54 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea
PubChem CID102211311
Molecular FormulaC14H28N4S2
Molecular Weight316.54 g/mol
Exact Mass316.18
IUPAC Name1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea
SMILESCC(C)(C)NC(=S)NC/C=C/CNC(=S)NC(C)(C)C
InChIInChI=1S/C14H28N4S2/c1-13(2,3)17-11(19)15-9-7-8-10-16-12(20)18-14(4,5)6/h7-8H,9-10H2,1-6H3,(H2,15,17,19)(H2,16,18,20)/b8-7+
InChIKeyGLFZCAIAKPTQTP-BQYQJAHWSA-N
XLogP2.07
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.54
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thiourea, N,N''-1,2-ethanediylbis(N'-2-propenyl-
CID 3038372
1-Prop-2-enyl-3-[3-(prop-2-enylcarbamothioylamino)propyl]thiourea
CID 11594244
1-Prop-2-enyl-3-[4-(prop-2-enylcarbamothioylamino)butyl]thiourea
CID 11666393
1-Allyl-3-(tert-butyl)thiourea
CID 17385779
1-Tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea
CID 86044271
1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea
CID 21027112
1,3-Bis(but-2-enyl)thiourea
CID 57229403
1-Methyl-3-prop-2-enyl-1-(prop-2-enylcarbamothioyl)thiourea
CID 155384519
1-[1,3-Bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea
CID 163758430
1-(1-Aminoprop-2-enyl)-3-(1-aminoprop-2-enylcarbamothioyl)thiourea
CID 173159870
5-Tert-butyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione
CID 7275534
1-Butan-2-yl-3-prop-2-enylthiourea
CID 18884816

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea (CID 102211311) is 1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea is CC(C)(C)NC(=S)NC/C=C/CNC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea?
The InChIKey is GLFZCAIAKPTQTP-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H28N4S2/c1-13(2,3)17-11(19)15-9-7-8-10-16-12(20)18-14(4,5)6/h7-8H,9-10H2,1-6H3,(H2,15,17,19)(H2,16,18,20)/b8-7+.
What are the key properties of 1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea?
1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea has a molecular weight of 316.54 g/mol, XLogP of 2.07, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea is sourced from PubChem (CID 102211311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).