1-acetamido-3-propan-2-ylthiourea

C6H13N3OS — CID 11535652

IUPAC1-acetamido-3-propan-2-ylthiourea
SMILESCC(=O)NNC(=S)NC(C)C
InChIInChI=1S/C6H13N3OS/c1-4(2)7-6(11)9-8-5(3)10/h4H,1-3H3,(H,8,10)(H2,7,9,11)
InChIKeyGIMMDIJRTVJOTA-UHFFFAOYSA-N
MW175.26 g/mol
LogP-0.09
Rot. Bonds1

About 1-acetamido-3-propan-2-ylthiourea

1-acetamido-3-propan-2-ylthiourea (PubChem CID 11535652) has the molecular formula C6H13N3OS and a molecular weight of 175.26 g/mol. Its IUPAC name is 1-acetamido-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-acetamido-3-propan-2-ylthiourea
PubChem CID11535652
Molecular FormulaC6H13N3OS
Molecular Weight175.26 g/mol
Exact Mass175.08
IUPAC Name1-acetamido-3-propan-2-ylthiourea
SMILESCC(=O)NNC(=S)NC(C)C
InChIInChI=1S/C6H13N3OS/c1-4(2)7-6(11)9-8-5(3)10/h4H,1-3H3,(H,8,10)(H2,7,9,11)
InChIKeyGIMMDIJRTVJOTA-UHFFFAOYSA-N
XLogP-0.09
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-propan-2-ylthiourea?
The IUPAC name of 1-acetamido-3-propan-2-ylthiourea (CID 11535652) is 1-acetamido-3-propan-2-ylthiourea.
What is the SMILES notation for 1-acetamido-3-propan-2-ylthiourea?
The canonical SMILES for 1-acetamido-3-propan-2-ylthiourea is CC(=O)NNC(=S)NC(C)C.
What is the InChIKey of 1-acetamido-3-propan-2-ylthiourea?
The InChIKey is GIMMDIJRTVJOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3OS/c1-4(2)7-6(11)9-8-5(3)10/h4H,1-3H3,(H,8,10)(H2,7,9,11).
What are the key properties of 1-acetamido-3-propan-2-ylthiourea?
1-acetamido-3-propan-2-ylthiourea has a molecular weight of 175.26 g/mol, XLogP of -0.09, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-propan-2-ylthiourea is sourced from PubChem (CID 11535652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).