1-methyl-3-(pentanoylamino)thiourea

C7H15N3OS — CID 175437807

IUPAC1-methyl-3-(pentanoylamino)thiourea
SMILESCCCCC(=O)NNC(=S)NC
InChIInChI=1S/C7H15N3OS/c1-3-4-5-6(11)9-10-7(12)8-2/h3-5H2,1-2H3,(H,9,11)(H2,8,10,12)
InChIKeyWWNSAKYYDJGVOH-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.30
Rot. Bonds3

About 1-methyl-3-(pentanoylamino)thiourea

1-methyl-3-(pentanoylamino)thiourea (PubChem CID 175437807) has the molecular formula C7H15N3OS and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-methyl-3-(pentanoylamino)thiourea.

Molecular Properties

Compound Name1-methyl-3-(pentanoylamino)thiourea
PubChem CID175437807
Molecular FormulaC7H15N3OS
Molecular Weight189.28 g/mol
Exact Mass189.09
IUPAC Name1-methyl-3-(pentanoylamino)thiourea
SMILESCCCCC(=O)NNC(=S)NC
InChIInChI=1S/C7H15N3OS/c1-3-4-5-6(11)9-10-7(12)8-2/h3-5H2,1-2H3,(H,9,11)(H2,8,10,12)
InChIKeyWWNSAKYYDJGVOH-UHFFFAOYSA-N
XLogP0.30
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.30
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-methyl-3-(pentanoylamino)thiourea?
The IUPAC name of 1-methyl-3-(pentanoylamino)thiourea (CID 175437807) is 1-methyl-3-(pentanoylamino)thiourea.
What is the SMILES notation for 1-methyl-3-(pentanoylamino)thiourea?
The canonical SMILES for 1-methyl-3-(pentanoylamino)thiourea is CCCCC(=O)NNC(=S)NC.
What is the InChIKey of 1-methyl-3-(pentanoylamino)thiourea?
The InChIKey is WWNSAKYYDJGVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3OS/c1-3-4-5-6(11)9-10-7(12)8-2/h3-5H2,1-2H3,(H,9,11)(H2,8,10,12).
What are the key properties of 1-methyl-3-(pentanoylamino)thiourea?
1-methyl-3-(pentanoylamino)thiourea has a molecular weight of 189.28 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(pentanoylamino)thiourea is sourced from PubChem (CID 175437807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).