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

C8H17N3S — CID 72765451

IUPAC1-butan-2-yl-3-(dimethylaminomethylidene)thiourea
SMILESCCC(C)NC(=S)N=CN(C)C
InChIInChI=1S/C8H17N3S/c1-5-7(2)10-8(12)9-6-11(3)4/h6-7H,5H2,1-4H3,(H,10,12)
InChIKeyDKTHWRRIQFOWHD-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.25
Rot. Bonds3

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

1-butan-2-yl-3-(dimethylaminomethylidene)thiourea (PubChem CID 72765451) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is 1-butan-2-yl-3-(dimethylaminomethylidene)thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-(dimethylaminomethylidene)thiourea
PubChem CID72765451
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name1-butan-2-yl-3-(dimethylaminomethylidene)thiourea
SMILESCCC(C)NC(=S)N=CN(C)C
InChIInChI=1S/C8H17N3S/c1-5-7(2)10-8(12)9-6-11(3)4/h6-7H,5H2,1-4H3,(H,10,12)
InChIKeyDKTHWRRIQFOWHD-UHFFFAOYSA-N
XLogP1.25
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(dimethylaminomethylidene)thiourea?
The IUPAC name of 1-butan-2-yl-3-(dimethylaminomethylidene)thiourea (CID 72765451) is 1-butan-2-yl-3-(dimethylaminomethylidene)thiourea.
What is the SMILES notation for 1-butan-2-yl-3-(dimethylaminomethylidene)thiourea?
The canonical SMILES for 1-butan-2-yl-3-(dimethylaminomethylidene)thiourea is CCC(C)NC(=S)N=CN(C)C.
What is the InChIKey of 1-butan-2-yl-3-(dimethylaminomethylidene)thiourea?
The InChIKey is DKTHWRRIQFOWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c1-5-7(2)10-8(12)9-6-11(3)4/h6-7H,5H2,1-4H3,(H,10,12).
What are the key properties of 1-butan-2-yl-3-(dimethylaminomethylidene)thiourea?
1-butan-2-yl-3-(dimethylaminomethylidene)thiourea has a molecular weight of 187.31 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(dimethylaminomethylidene)thiourea is sourced from PubChem (CID 72765451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).