1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea

C13H21N3OS2 — CID 4284157

IUPAC1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea
SMILESCC(C)CNC(=S)NNC(=O)c1csc(C(C)C)c1
InChIInChI=1S/C13H21N3OS2/c1-8(2)6-14-13(18)16-15-12(17)10-5-11(9(3)4)19-7-10/h5,7-9H,6H2,1-4H3,(H,15,17)(H2,14,16,18)
InChIKeyOGJLWXUTCHFMJH-UHFFFAOYSA-N
MW299.47 g/mol
LogP2.64
Rot. Bonds4

About 1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea

1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea (PubChem CID 4284157) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea
PubChem CID4284157
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC Name1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea
SMILESCC(C)CNC(=S)NNC(=O)c1csc(C(C)C)c1
InChIInChI=1S/C13H21N3OS2/c1-8(2)6-14-13(18)16-15-12(17)10-5-11(9(3)4)19-7-10/h5,7-9H,6H2,1-4H3,(H,15,17)(H2,14,16,18)
InChIKeyOGJLWXUTCHFMJH-UHFFFAOYSA-N
XLogP2.64
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea
CID 843881
1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea
CID 5172669
1-[(5-bromofuran-2-carbonyl)amino]-3-(2-methylpropyl)thiourea
CID 4180144
5-(3-aminoprop-1-ynyl)-N-(2-methylpropyl)thiophene-3-carboxamide
CID 79696864
5-propan-2-yl-N-(1,3-thiazol-2-yl)thiophene-3-carboxamide
CID 17190991
N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]-5-propan-2-ylthiophene-3-carboxamide
CID 29037742
5-propan-2-yl-N-pyridin-3-ylthiophene-3-carboxamide
CID 25237024
1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea
CID 2210039
4-tert-butyl-N-(2-methylpropylcarbamothioyl)benzamide
CID 18823141
1-[(3-fluoro-4-methylbenzoyl)amino]-3-(3-methylbutyl)thiourea
CID 9090386
1-[(2S)-2-ethylhexyl]-3-(thiophene-2-carbonylamino)thiourea
CID 135779686
1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
CID 8766861

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea (CID 4284157) is 1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea is CC(C)CNC(=S)NNC(=O)c1csc(C(C)C)c1.
What is the InChIKey of 1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea?
The InChIKey is OGJLWXUTCHFMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS2/c1-8(2)6-14-13(18)16-15-12(17)10-5-11(9(3)4)19-7-10/h5,7-9H,6H2,1-4H3,(H,15,17)(H2,14,16,18).
What are the key properties of 1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea?
1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea has a molecular weight of 299.47 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 4284157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).