1-tert-butyl-3-[methyl(prop-1-ynyl)amino]thiourea

C9H17N3S — CID 86649858

IUPAC1-tert-butyl-3-[methyl(prop-1-ynyl)amino]thiourea
SMILESCC#CN(C)NC(=S)NC(C)(C)C
InChIInChI=1S/C9H17N3S/c1-6-7-12(5)11-8(13)10-9(2,3)4/h1-5H3,(H2,10,11,13)
InChIKeyCUIXJLQIKBZNRV-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.08
Rot. Bonds1

About 1-tert-butyl-3-[methyl(prop-1-ynyl)amino]thiourea

1-tert-butyl-3-[methyl(prop-1-ynyl)amino]thiourea (PubChem CID 86649858) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 1-tert-butyl-3-[methyl(prop-1-ynyl)amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[methyl(prop-1-ynyl)amino]thiourea
PubChem CID86649858
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name1-tert-butyl-3-[methyl(prop-1-ynyl)amino]thiourea
SMILESCC#CN(C)NC(=S)NC(C)(C)C
InChIInChI=1S/C9H17N3S/c1-6-7-12(5)11-8(13)10-9(2,3)4/h1-5H3,(H2,10,11,13)
InChIKeyCUIXJLQIKBZNRV-UHFFFAOYSA-N
XLogP1.08
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[methyl(prop-1-ynyl)amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[methyl(prop-1-ynyl)amino]thiourea (CID 86649858) is 1-tert-butyl-3-[methyl(prop-1-ynyl)amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[methyl(prop-1-ynyl)amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[methyl(prop-1-ynyl)amino]thiourea is CC#CN(C)NC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[methyl(prop-1-ynyl)amino]thiourea?
The InChIKey is CUIXJLQIKBZNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-6-7-12(5)11-8(13)10-9(2,3)4/h1-5H3,(H2,10,11,13).
What are the key properties of 1-tert-butyl-3-[methyl(prop-1-ynyl)amino]thiourea?
1-tert-butyl-3-[methyl(prop-1-ynyl)amino]thiourea has a molecular weight of 199.32 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[methyl(prop-1-ynyl)amino]thiourea is sourced from PubChem (CID 86649858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).