4-(2-cyclopropylpropan-2-ylamino)benzenethiol

C12H17NS — CID 70854319

IUPAC4-(2-cyclopropylpropan-2-ylamino)benzenethiol
SMILESCC(C)(Nc1ccc(S)cc1)C1CC1
InChIInChI=1S/C12H17NS/c1-12(2,9-3-4-9)13-10-5-7-11(14)8-6-10/h5-9,13-14H,3-4H2,1-2H3
InChIKeyNFBDNNACESXBJQ-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.58
Rot. Bonds3

About 4-(2-cyclopropylpropan-2-ylamino)benzenethiol

4-(2-cyclopropylpropan-2-ylamino)benzenethiol (PubChem CID 70854319) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 4-(2-cyclopropylpropan-2-ylamino)benzenethiol.

Molecular Properties

Compound Name4-(2-cyclopropylpropan-2-ylamino)benzenethiol
PubChem CID70854319
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name4-(2-cyclopropylpropan-2-ylamino)benzenethiol
SMILESCC(C)(Nc1ccc(S)cc1)C1CC1
InChIInChI=1S/C12H17NS/c1-12(2,9-3-4-9)13-10-5-7-11(14)8-6-10/h5-9,13-14H,3-4H2,1-2H3
InChIKeyNFBDNNACESXBJQ-UHFFFAOYSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropylpropan-2-ylamino)benzenethiol?
The IUPAC name of 4-(2-cyclopropylpropan-2-ylamino)benzenethiol (CID 70854319) is 4-(2-cyclopropylpropan-2-ylamino)benzenethiol.
What is the SMILES notation for 4-(2-cyclopropylpropan-2-ylamino)benzenethiol?
The canonical SMILES for 4-(2-cyclopropylpropan-2-ylamino)benzenethiol is CC(C)(Nc1ccc(S)cc1)C1CC1.
What is the InChIKey of 4-(2-cyclopropylpropan-2-ylamino)benzenethiol?
The InChIKey is NFBDNNACESXBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-12(2,9-3-4-9)13-10-5-7-11(14)8-6-10/h5-9,13-14H,3-4H2,1-2H3.
What are the key properties of 4-(2-cyclopropylpropan-2-ylamino)benzenethiol?
4-(2-cyclopropylpropan-2-ylamino)benzenethiol has a molecular weight of 207.34 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropylpropan-2-ylamino)benzenethiol is sourced from PubChem (CID 70854319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).