1-butan-2-yl-3-(3-methylsulfanylpropyl)thiourea

C9H20N2S2 — CID 43384676

IUPAC1-butan-2-yl-3-(3-methylsulfanylpropyl)thiourea
SMILESCCC(C)NC(=S)NCCCSC
InChIInChI=1S/C9H20N2S2/c1-4-8(2)11-9(12)10-6-5-7-13-3/h8H,4-7H2,1-3H3,(H2,10,11,12)
InChIKeyJBIHHHWOXBGNTF-UHFFFAOYSA-N
MW220.41 g/mol
LogP2.00
Rot. Bonds6

About 1-butan-2-yl-3-(3-methylsulfanylpropyl)thiourea

1-butan-2-yl-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 43384676) has the molecular formula C9H20N2S2 and a molecular weight of 220.41 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-(3-methylsulfanylpropyl)thiourea
PubChem CID43384676
Molecular FormulaC9H20N2S2
Molecular Weight220.41 g/mol
Exact Mass220.11
IUPAC Name1-butan-2-yl-3-(3-methylsulfanylpropyl)thiourea
SMILESCCC(C)NC(=S)NCCCSC
InChIInChI=1S/C9H20N2S2/c1-4-8(2)11-9(12)10-6-5-7-13-3/h8H,4-7H2,1-3H3,(H2,10,11,12)
InChIKeyJBIHHHWOXBGNTF-UHFFFAOYSA-N
XLogP2.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-butan-2-yl-3-(3-methylsulfanylpropyl)thiourea (CID 43384676) is 1-butan-2-yl-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-butan-2-yl-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-butan-2-yl-3-(3-methylsulfanylpropyl)thiourea is CCC(C)NC(=S)NCCCSC.
What is the InChIKey of 1-butan-2-yl-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is JBIHHHWOXBGNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S2/c1-4-8(2)11-9(12)10-6-5-7-13-3/h8H,4-7H2,1-3H3,(H2,10,11,12).
What are the key properties of 1-butan-2-yl-3-(3-methylsulfanylpropyl)thiourea?
1-butan-2-yl-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 220.41 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 43384676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).