(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol

C10H15ClFN3S — CID 86714752

IUPAC(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol
SMILESCC(C)(C)[C@@H](CS)Nc1nc(Cl)ncc1F
InChIInChI=1S/C10H15ClFN3S/c1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8/h4,7,16H,5H2,1-3H3,(H,13,14,15)/t7-/m1/s1
InChIKeyBOKGEBFFQFYPJZ-SSDOTTSWSA-N
MW263.77 g/mol
LogP3.03
Rot. Bonds3

About (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol

(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol (PubChem CID 86714752) has the molecular formula C10H15ClFN3S and a molecular weight of 263.77 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol
PubChem CID86714752
Molecular FormulaC10H15ClFN3S
Molecular Weight263.77 g/mol
Exact Mass263.07
IUPAC Name(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol
SMILESCC(C)(C)[C@@H](CS)Nc1nc(Cl)ncc1F
InChIInChI=1S/C10H15ClFN3S/c1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8/h4,7,16H,5H2,1-3H3,(H,13,14,15)/t7-/m1/s1
InChIKeyBOKGEBFFQFYPJZ-SSDOTTSWSA-N
XLogP3.03
TPSA37.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol?
The IUPAC name of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol (CID 86714752) is (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol.
What is the SMILES notation for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol?
The canonical SMILES for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol is CC(C)(C)[C@@H](CS)Nc1nc(Cl)ncc1F.
What is the InChIKey of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol?
The InChIKey is BOKGEBFFQFYPJZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H15ClFN3S/c1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8/h4,7,16H,5H2,1-3H3,(H,13,14,15)/t7-/m1/s1.
What are the key properties of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol?
(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol has a molecular weight of 263.77 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutane-1-thiol is sourced from PubChem (CID 86714752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).