4-(dimethylamino)butylthiourea

C7H17N3S — CID 11990557

IUPAC4-(dimethylamino)butylthiourea
SMILESCN(C)CCCCNC(N)=S
InChIInChI=1S/C7H17N3S/c1-10(2)6-4-3-5-9-7(8)11/h3-6H2,1-2H3,(H3,8,9,11)
InChIKeyWDZMVWUUCWZERU-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.16
Rot. Bonds5

About 4-(dimethylamino)butylthiourea

4-(dimethylamino)butylthiourea (PubChem CID 11990557) has the molecular formula C7H17N3S and a molecular weight of 175.30 g/mol. Its IUPAC name is 4-(dimethylamino)butylthiourea.

Molecular Properties

Compound Name4-(dimethylamino)butylthiourea
PubChem CID11990557
Molecular FormulaC7H17N3S
Molecular Weight175.30 g/mol
Exact Mass175.11
IUPAC Name4-(dimethylamino)butylthiourea
SMILESCN(C)CCCCNC(N)=S
InChIInChI=1S/C7H17N3S/c1-10(2)6-4-3-5-9-7(8)11/h3-6H2,1-2H3,(H3,8,9,11)
InChIKeyWDZMVWUUCWZERU-UHFFFAOYSA-N
XLogP0.16
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.16
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 4-(dimethylamino)butylthiourea?
The IUPAC name of 4-(dimethylamino)butylthiourea (CID 11990557) is 4-(dimethylamino)butylthiourea.
What is the SMILES notation for 4-(dimethylamino)butylthiourea?
The canonical SMILES for 4-(dimethylamino)butylthiourea is CN(C)CCCCNC(N)=S.
What is the InChIKey of 4-(dimethylamino)butylthiourea?
The InChIKey is WDZMVWUUCWZERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3S/c1-10(2)6-4-3-5-9-7(8)11/h3-6H2,1-2H3,(H3,8,9,11).
What are the key properties of 4-(dimethylamino)butylthiourea?
4-(dimethylamino)butylthiourea has a molecular weight of 175.30 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butylthiourea is sourced from PubChem (CID 11990557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).