1-acetamido-3-(3-methylsulfanylpropyl)thiourea

C7H15N3OS2 — CID 7942935

IUPAC1-acetamido-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NNC(C)=O
InChIInChI=1S/C7H15N3OS2/c1-6(11)9-10-7(12)8-4-3-5-13-2/h3-5H2,1-2H3,(H,9,11)(H2,8,10,12)
InChIKeyKPWKIJMORLTCJW-UHFFFAOYSA-N
MW221.35 g/mol
LogP0.25
Rot. Bonds4

About 1-acetamido-3-(3-methylsulfanylpropyl)thiourea

1-acetamido-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 7942935) has the molecular formula C7H15N3OS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 1-acetamido-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-acetamido-3-(3-methylsulfanylpropyl)thiourea
PubChem CID7942935
Molecular FormulaC7H15N3OS2
Molecular Weight221.35 g/mol
Exact Mass221.07
IUPAC Name1-acetamido-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NNC(C)=O
InChIInChI=1S/C7H15N3OS2/c1-6(11)9-10-7(12)8-4-3-5-13-2/h3-5H2,1-2H3,(H,9,11)(H2,8,10,12)
InChIKeyKPWKIJMORLTCJW-UHFFFAOYSA-N
XLogP0.25
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-N-propylhydrazinecarbothioamide
CID 17370768
(3-Methylsulfanylpropylcarbamothioylamino)urea
CID 2122203
1-(Cyclopropanecarbonylamino)-3-(3-methylsulfanylpropyl)thiourea
CID 2122205
1-Acetamido-3-butylthiourea
CID 15917368
1-Methyl-3-[(2-methylsulfanylacetyl)amino]thiourea
CID 130710412

Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-acetamido-3-(3-methylsulfanylpropyl)thiourea (CID 7942935) is 1-acetamido-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-acetamido-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-acetamido-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)NNC(C)=O.
What is the InChIKey of 1-acetamido-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is KPWKIJMORLTCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3OS2/c1-6(11)9-10-7(12)8-4-3-5-13-2/h3-5H2,1-2H3,(H,9,11)(H2,8,10,12).
What are the key properties of 1-acetamido-3-(3-methylsulfanylpropyl)thiourea?
1-acetamido-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 221.35 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 7942935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).