1-butyl-3-(dimethylamino)thiourea

C7H17N3S — CID 3458393

IUPAC1-butyl-3-(dimethylamino)thiourea
SMILESCCCCNC(=S)NN(C)C
InChIInChI=1S/C7H17N3S/c1-4-5-6-8-7(11)9-10(2)3/h4-6H2,1-3H3,(H2,8,9,11)
InChIKeyNTVGLYYUNOSYGS-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.73
Rot. Bonds4

About 1-butyl-3-(dimethylamino)thiourea

1-butyl-3-(dimethylamino)thiourea (PubChem CID 3458393) has the molecular formula C7H17N3S and a molecular weight of 175.30 g/mol. Its IUPAC name is 1-butyl-3-(dimethylamino)thiourea.

Molecular Properties

Compound Name1-butyl-3-(dimethylamino)thiourea
PubChem CID3458393
Molecular FormulaC7H17N3S
Molecular Weight175.30 g/mol
Exact Mass175.11
IUPAC Name1-butyl-3-(dimethylamino)thiourea
SMILESCCCCNC(=S)NN(C)C
InChIInChI=1S/C7H17N3S/c1-4-5-6-8-7(11)9-10(2)3/h4-6H2,1-3H3,(H2,8,9,11)
InChIKeyNTVGLYYUNOSYGS-UHFFFAOYSA-N
XLogP0.73
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(dimethylamino)thiourea?
The IUPAC name of 1-butyl-3-(dimethylamino)thiourea (CID 3458393) is 1-butyl-3-(dimethylamino)thiourea.
What is the SMILES notation for 1-butyl-3-(dimethylamino)thiourea?
The canonical SMILES for 1-butyl-3-(dimethylamino)thiourea is CCCCNC(=S)NN(C)C.
What is the InChIKey of 1-butyl-3-(dimethylamino)thiourea?
The InChIKey is NTVGLYYUNOSYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3S/c1-4-5-6-8-7(11)9-10(2)3/h4-6H2,1-3H3,(H2,8,9,11).
What are the key properties of 1-butyl-3-(dimethylamino)thiourea?
1-butyl-3-(dimethylamino)thiourea has a molecular weight of 175.30 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(dimethylamino)thiourea is sourced from PubChem (CID 3458393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).