1-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-propan-2-ylthiourea

C13H24N4OS2 — CID 138485335

IUPAC1-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C13H24N4OS2/c1-8(2)15-13(19)14-6-4-3-5-10-11-9(7-20-10)16-12(18)17-11/h8-11H,3-7H2,1-2H3,(H2,14,15,19)(H2,16,17,18)/t9-,10-,11-/m0/s1
InChIKeyCVTQLUCVJORBFH-DCAQKATOSA-N
MW316.50 g/mol
LogP1.19
Rot. Bonds6

About 1-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-propan-2-ylthiourea

1-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-propan-2-ylthiourea (PubChem CID 138485335) has the molecular formula C13H24N4OS2 and a molecular weight of 316.50 g/mol. Its IUPAC name is 1-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-propan-2-ylthiourea
PubChem CID138485335
Molecular FormulaC13H24N4OS2
Molecular Weight316.50 g/mol
Exact Mass316.14
IUPAC Name1-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C13H24N4OS2/c1-8(2)15-13(19)14-6-4-3-5-10-11-9(7-20-10)16-12(18)17-11/h8-11H,3-7H2,1-2H3,(H2,14,15,19)(H2,16,17,18)/t9-,10-,11-/m0/s1
InChIKeyCVTQLUCVJORBFH-DCAQKATOSA-N
XLogP1.19
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.50
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-propan-2-ylthiourea with MolForge

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Related Compounds

(3aS,6aR)-4-(6-methyl-5-oxoheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 89043710
(3aS,4S,6aR)-4-(5-aminopentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl]-2-methylprop-2-enamide
CID 159671201
N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
(3aS,4S,6aR)-4-[3-(methylamino)propyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 134502130
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(3-hydroxysulfonothioylpropyl)hexanamide
CID 87518912
N-[6-[[(E)-but-2-enoyl]amino]hexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 178169161
(3aR,4S,6aS)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571819
N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]-2-methylpropanamide
CID 138485148
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
methyl 12-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]dodecanoate
CID 10507245

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-propan-2-ylthiourea (CID 138485335) is 1-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-propan-2-ylthiourea is CC(C)NC(=S)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of 1-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-propan-2-ylthiourea?
The InChIKey is CVTQLUCVJORBFH-DCAQKATOSA-N. The full InChI is InChI=1S/C13H24N4OS2/c1-8(2)15-13(19)14-6-4-3-5-10-11-9(7-20-10)16-12(18)17-11/h8-11H,3-7H2,1-2H3,(H2,14,15,19)(H2,16,17,18)/t9-,10-,11-/m0/s1.
What are the key properties of 1-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-propan-2-ylthiourea?
1-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-propan-2-ylthiourea has a molecular weight of 316.50 g/mol, XLogP of 1.19, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 138485335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).