1-tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea

C14H28N4S2 — CID 86044271

IUPAC1-tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea
SMILESC=C(CNC(=S)NC(C)(C)C)CNC(=S)NC(C)(C)C
InChIInChI=1S/C14H28N4S2/c1-10(8-15-11(19)17-13(2,3)4)9-16-12(20)18-14(5,6)7/h1,8-9H2,2-7H3,(H2,15,17,19)(H2,16,18,20)
InChIKeyIYZRLFYERWERGU-UHFFFAOYSA-N
MW316.54 g/mol
LogP2.07
Rot. Bonds4

About 1-tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea

1-tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea (PubChem CID 86044271) has the molecular formula C14H28N4S2 and a molecular weight of 316.54 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea
PubChem CID86044271
Molecular FormulaC14H28N4S2
Molecular Weight316.54 g/mol
Exact Mass316.18
IUPAC Name1-tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea
SMILESC=C(CNC(=S)NC(C)(C)C)CNC(=S)NC(C)(C)C
InChIInChI=1S/C14H28N4S2/c1-10(8-15-11(19)17-13(2,3)4)9-16-12(20)18-14(5,6)7/h1,8-9H2,2-7H3,(H2,15,17,19)(H2,16,18,20)
InChIKeyIYZRLFYERWERGU-UHFFFAOYSA-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'}

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Related Compounds

1-Prop-2-enyl-3-[3-(prop-2-enylcarbamothioylamino)propyl]thiourea
CID 11594244
1-Allyl-3-(tert-butyl)thiourea
CID 17385779
1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea
CID 102211311
1-(2-Methylprop-2-enyl)-3-propylthiourea
CID 15113017
1-Butyl-3-(2-methylprop-2-enyl)thiourea
CID 15113018
1,3-Bis(2-methylprop-2-enyl)thiourea
CID 139999938
1-[1,3-Bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-prop-2-enylthiourea
CID 163758430
1-(2-Methylprop-2-enyl)-3-(2-methylpropyl)thiourea
CID 15113019
1-(2-Methylbutan-2-yl)-3-prop-2-enylthiourea
CID 19652813
{[3-(Methyl{[(2-methylprop-2-enyl)amino]thioxomethyl}amino)propyl]amino}[(2-me thylprop-2-enyl)amino]methane-1-thione
CID 28062077
1-(2-Methylprop-2-enyl)-3-propan-2-ylthiourea
CID 43384625
1-Butan-2-yl-3-(2-methylprop-2-enyl)thiourea
CID 43384664

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea (CID 86044271) is 1-tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea is C=C(CNC(=S)NC(C)(C)C)CNC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea?
The InChIKey is IYZRLFYERWERGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4S2/c1-10(8-15-11(19)17-13(2,3)4)9-16-12(20)18-14(5,6)7/h1,8-9H2,2-7H3,(H2,15,17,19)(H2,16,18,20).
What are the key properties of 1-tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea?
1-tert-butyl-3-[2-[(tert-butylcarbamothioylamino)methyl]prop-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-[2-[(tert-butylcarbamothioylamino)methyl]prop-2-enyl]thiourea is sourced from PubChem (CID 86044271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).